GENERAL INFO

Title: 000090759
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60481
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 N 1 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
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: -476.468875945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0382 -1.3384 -1.7860 3.0225

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4754 -67.7530 -65.1230 -2.6916 -3.1643 1.1412

JOB |

Energies

Energy Value Units
SCF Done: -476.468881974 Eh
Zero-point correction 0.134112 Eh
Thermal correction to Energy 0.143678 Eh
Thermal correction to Enthalpy 0.144622 Eh
Thermal correction to Gibbs Free Energy 0.098008 Eh
Sum of electronic and zero-point Energies -476.334770 Eh
Sum of electronic and thermal Energies -476.325204 Eh
Sum of electronic and thermal Enthalpies -476.324260 Eh
Sum of electronic and thermal Free Energies -476.370874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0282 -2.2351 -0.1604 3.0224

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2841 -64.8468 -67.9870 3.9267 0.1385 -1.4744

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