GENERAL INFO

Title: 000014563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9224
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: -628.897746991 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1568 2.2053 0.0008 5.6086

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9623 -74.3776 -83.7888 -8.0086 -0.0022 0.0032

JOB |

Energies

Energy Value Units
SCF Done: -628.897742003 Eh
Zero-point correction 0.173656 Eh
Thermal correction to Energy 0.184871 Eh
Thermal correction to Enthalpy 0.185815 Eh
Thermal correction to Gibbs Free Energy 0.133780 Eh
Sum of electronic and zero-point Energies -628.724086 Eh
Sum of electronic and thermal Energies -628.712871 Eh
Sum of electronic and thermal Enthalpies -628.711927 Eh
Sum of electronic and thermal Free Energies -628.763962 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1428 2.2379 0.0000 5.6086

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8390 -74.4823 -83.7886 -7.8684 -0.0003 0.0020

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