GENERAL INFO

Title: 000016803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12165
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 8 N 2 O 1
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: -645.949460080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7796 -1.3228 0.0000 2.2174

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.3685 -83.3551 -90.3747 11.6885 0.0003 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -645.949459733 Eh
Zero-point correction 0.170451 Eh
Thermal correction to Energy 0.181168 Eh
Thermal correction to Enthalpy 0.182112 Eh
Thermal correction to Gibbs Free Energy 0.132976 Eh
Sum of electronic and zero-point Energies -645.779009 Eh
Sum of electronic and thermal Energies -645.768292 Eh
Sum of electronic and thermal Enthalpies -645.767348 Eh
Sum of electronic and thermal Free Energies -645.816483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7675 1.3390 0.0000 2.2174

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.1373 -83.5120 -90.3747 -11.5246 -0.0003 0.0000

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