GENERAL INFO

Title: 000001923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/538
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: -476.502473101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3094 -2.5673 0.0000 2.8820

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0955 -62.6220 -67.9630 -5.3170 0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -476.502476179 Eh
Zero-point correction 0.136427 Eh
Thermal correction to Energy 0.144476 Eh
Thermal correction to Enthalpy 0.145420 Eh
Thermal correction to Gibbs Free Energy 0.103707 Eh
Sum of electronic and zero-point Energies -476.366050 Eh
Sum of electronic and thermal Energies -476.358000 Eh
Sum of electronic and thermal Enthalpies -476.357056 Eh
Sum of electronic and thermal Free Energies -476.398769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1647 2.6361 0.0000 2.8819

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6553 -63.0307 -67.9630 -4.3340 -0.0002 0.0001

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