GENERAL INFO

Title: 000070155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47317
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: -628.895664442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1708 1.6108 0.0007 6.3776

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1548 -69.4709 -83.7586 -1.6036 -0.0050 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -628.895659408 Eh
Zero-point correction 0.173727 Eh
Thermal correction to Energy 0.184089 Eh
Thermal correction to Enthalpy 0.185033 Eh
Thermal correction to Gibbs Free Energy 0.137799 Eh
Sum of electronic and zero-point Energies -628.721933 Eh
Sum of electronic and thermal Energies -628.711571 Eh
Sum of electronic and thermal Enthalpies -628.710626 Eh
Sum of electronic and thermal Free Energies -628.757861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2353 -1.3394 -0.0007 6.3775

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8862 -69.4470 -83.7585 0.8801 0.0052 -0.0012

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