GENERAL INFO

Title: Metolcarb_CONF10_gas
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/388204
Program: Gaussian 16 EM64L-G16RevC.01
Author: Pulgar Rubio, Antonio
Formula: C9H11NO2
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: -554.979817646 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8073 -2.0038 -1.3758 2.5612

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1880 -66.8028 -76.1118 -5.0188 -4.6286 -1.7290

JOB |

Energies

Energy Value Units
SCF Done: -554.979817646 Eh
Zero-point correction 0.186338 Eh
Thermal correction to Energy 0.198549 Eh
Thermal correction to Enthalpy 0.199494 Eh
Thermal correction to Gibbs Free Energy 0.145798 Eh
Sum of electronic and zero-point Energies -554.793480 Eh
Sum of electronic and thermal Energies -554.781268 Eh
Sum of electronic and thermal Enthalpies -554.780324 Eh
Sum of electronic and thermal Free Energies -554.834020 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8073 -2.0038 -1.3758 2.5612

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1880 -66.8028 -76.1118 -5.0188 -4.6286 -1.7290

JOB |

Energies

Energy Value Units
SCF Done: -554.979817646 Eh

Energy Value Units
HF -554.9798176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8073 -2.0038 -1.3758 2.5612

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1880 -66.8028 -76.1118 -5.0188 -4.6286 -1.7290

JOB |

Energies

Energy Value Units
SCF Done: -554.979817646 Eh

Energy Value Units
HF -554.9798176 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8073 -2.0038 -1.3758 2.5612

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1880 -66.8028 -76.1118 -5.0188 -4.6286 -1.7290

Final Excitation Energies

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

JOB |

Energies

Energy Value Units
SCF Done: -555.019476634 Eh

Energy Value Units
HF -555.0194766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8195 -2.0129 -1.3957 2.5829

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7505 -66.8903 -75.7028 -4.9728 -4.6441 -1.6359

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