GENERAL INFO

Title: Isoprocarb_CONF10_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388308
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H15NO2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP TD-FC - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -633.635115423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4684 0.7986 -1.9508 2.5690

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7982 -80.6474 -90.6076 1.8280 -6.1642 2.0515

JOB |

Energies

Energy Value Units
SCF Done: -633.635115423 Eh
Zero-point correction 0.243516 Eh
Thermal correction to Energy 0.258090 Eh
Thermal correction to Enthalpy 0.259034 Eh
Thermal correction to Gibbs Free Energy 0.200535 Eh
Sum of electronic and zero-point Energies -633.391600 Eh
Sum of electronic and thermal Energies -633.377026 Eh
Sum of electronic and thermal Enthalpies -633.376082 Eh
Sum of electronic and thermal Free Energies -633.434581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4684 0.7986 -1.9508 2.5690

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7982 -80.6474 -90.6076 1.8280 -6.1642 2.0515

JOB |

Energies

Energy Value Units
SCF Done: -633.635115423 Eh

Energy Value Units
HF -633.6351154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4684 0.7986 -1.9508 2.5690

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7982 -80.6474 -90.6076 1.8280 -6.1642 2.0515

JOB |

Energies

Energy Value Units
SCF Done: -633.635115423 Eh

Energy Value Units
HF -633.6351154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4684 0.7986 -1.9508 2.5690

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7982 -80.6474 -90.6076 1.8280 -6.1642 2.0515

Final Excitation Energies

no. Type Energy (eV) Wavelength (nm) Osc. s^2 Orbitals

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Energies

Energy Value Units
SCF Done: -633.679159619 Eh

Energy Value Units
HF -633.6791596 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4671 0.7985 -1.9820 2.5919

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3067 -80.6919 -90.1961 1.6595 -6.1399 2.0252

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