GENERAL INFO

Title: 000185597
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111002
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: -667.004738892 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1171 3.7615 -1.7947 4.3149

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3422 -87.2510 -90.5683 6.0674 -0.7421 -1.1034

JOB |

Energies

Energy Value Units
SCF Done: -667.004706536 Eh
Zero-point correction 0.179069 Eh
Thermal correction to Energy 0.191144 Eh
Thermal correction to Enthalpy 0.192088 Eh
Thermal correction to Gibbs Free Energy 0.138035 Eh
Sum of electronic and zero-point Energies -666.825638 Eh
Sum of electronic and thermal Energies -666.813563 Eh
Sum of electronic and thermal Enthalpies -666.812619 Eh
Sum of electronic and thermal Free Energies -666.866672 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9005 4.2194 0.0619 4.3148

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.0051 -84.4964 -90.9258 -7.2098 -0.0576 -0.2211

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