GENERAL INFO

Title: Bendiocarb_CONF1_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388794
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C11H13NO4
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: -782.906217249 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3849 -1.4237 -1.4211 2.4422

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0750 -84.7114 -97.1663 0.4438 6.0382 1.5175

JOB |

Energies

Energy Value Units
SCF Done: -782.906217249 Eh
Zero-point correction 0.229540 Eh
Thermal correction to Energy 0.244910 Eh
Thermal correction to Enthalpy 0.245855 Eh
Thermal correction to Gibbs Free Energy 0.186005 Eh
Sum of electronic and zero-point Energies -782.676677 Eh
Sum of electronic and thermal Energies -782.661307 Eh
Sum of electronic and thermal Enthalpies -782.660363 Eh
Sum of electronic and thermal Free Energies -782.720212 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3849 -1.4237 -1.4211 2.4422

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0750 -84.7114 -97.1663 0.4438 6.0382 1.5175

JOB |

Energies

Energy Value Units
SCF Done: -782.906217249 Eh

Energy Value Units
HF -782.9062172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3849 -1.4237 -1.4211 2.4422

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0750 -84.7114 -97.1663 0.4438 6.0382 1.5175

JOB |

Energies

Energy Value Units
SCF Done: -782.906217249 Eh

Energy Value Units
HF -782.9062172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3849 -1.4237 -1.4211 2.4422

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0750 -84.7114 -97.1663 0.4438 6.0382 1.5175

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -782.963259062 Eh

Energy Value Units
HF -782.9632591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3537 -1.4528 -1.4801 2.4766

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0284 -85.0585 -96.7690 0.1626 6.0457 1.4645

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