GENERAL INFO

Title: 000070791
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 N 1 O 2
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: -551.641160599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0807 1.5053 -0.0053 4.3494

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4653 -64.5532 -70.1367 9.6236 0.0343 -0.0028

JOB |

Energies

Energy Value Units
SCF Done: -551.641159830 Eh
Zero-point correction 0.138176 Eh
Thermal correction to Energy 0.149105 Eh
Thermal correction to Enthalpy 0.150049 Eh
Thermal correction to Gibbs Free Energy 0.100632 Eh
Sum of electronic and zero-point Energies -551.502984 Eh
Sum of electronic and thermal Energies -551.492055 Eh
Sum of electronic and thermal Enthalpies -551.491111 Eh
Sum of electronic and thermal Free Energies -551.540528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1121 -1.4171 -0.0038 4.3495

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6947 -65.0331 -70.1366 9.6325 -0.0280 -0.0003

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