GENERAL INFO

Title: 000065531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38464
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -438.456265730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8885 -0.0179 0.0004 1.8886

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9707 -47.5905 -63.8725 -4.6570 0.0005 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -438.456264489 Eh
Zero-point correction 0.131057 Eh
Thermal correction to Energy 0.138782 Eh
Thermal correction to Enthalpy 0.139726 Eh
Thermal correction to Gibbs Free Energy 0.099060 Eh
Sum of electronic and zero-point Energies -438.325208 Eh
Sum of electronic and thermal Energies -438.317482 Eh
Sum of electronic and thermal Enthalpies -438.316538 Eh
Sum of electronic and thermal Free Energies -438.357204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8886 0.0113 0.0004 1.8886

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.2081 -47.6230 -63.8725 -4.6716 -0.0007 -0.0003

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