GENERAL INFO

Title: 000126718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 12 N 4 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: -985.041833331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3955 -4.5986 -0.1636 4.6185

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9903 -112.7388 -132.1667 -10.3412 2.6965 0.5259

JOB |

Energies

Energy Value Units
SCF Done: -985.041848884 Eh
Zero-point correction 0.250172 Eh
Thermal correction to Energy 0.267801 Eh
Thermal correction to Enthalpy 0.268746 Eh
Thermal correction to Gibbs Free Energy 0.201700 Eh
Sum of electronic and zero-point Energies -984.791677 Eh
Sum of electronic and thermal Energies -984.774047 Eh
Sum of electronic and thermal Enthalpies -984.773103 Eh
Sum of electronic and thermal Free Energies -984.840148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4221 4.5990 -0.0499 4.6186

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7104 -112.8683 -132.4052 9.7667 0.0941 0.0476

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