GENERAL INFO

Title: 000115304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93875
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -666.930521874 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4932 0.4007 0.1541 6.5073

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6209 -79.8585 -85.8892 6.1660 -6.8945 0.9470

JOB |

Energies

Energy Value Units
SCF Done: -666.930496785 Eh
Zero-point correction 0.177739 Eh
Thermal correction to Energy 0.189902 Eh
Thermal correction to Enthalpy 0.190846 Eh
Thermal correction to Gibbs Free Energy 0.137735 Eh
Sum of electronic and zero-point Energies -666.752758 Eh
Sum of electronic and thermal Energies -666.740595 Eh
Sum of electronic and thermal Enthalpies -666.739650 Eh
Sum of electronic and thermal Free Energies -666.792762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5066 0.0596 0.0413 6.5070

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9110 -81.6855 -84.8413 9.4381 4.4681 -2.2496

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