GENERAL INFO

Title: 000075777
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47818
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 9 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: -628.968269011 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0675 0.6629 -1.2957 2.5284

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9832 -68.0410 -89.6638 0.0584 5.7327 1.5670

JOB |

Energies

Energy Value Units
SCF Done: -628.968260218 Eh
Zero-point correction 0.172937 Eh
Thermal correction to Energy 0.184590 Eh
Thermal correction to Enthalpy 0.185534 Eh
Thermal correction to Gibbs Free Energy 0.134590 Eh
Sum of electronic and zero-point Energies -628.795324 Eh
Sum of electronic and thermal Energies -628.783670 Eh
Sum of electronic and thermal Enthalpies -628.782726 Eh
Sum of electronic and thermal Free Energies -628.833670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1545 0.3379 -1.2800 2.5288

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.5377 -68.0550 -89.4127 -1.0124 5.5885 1.6401

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