GENERAL INFO

Title: 000230298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140922
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H8N2O2
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: -797.245027507 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9536 -0.2144 0.0000 0.9774

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8271 -108.7429 -106.5807 0.1550 -0.0007 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -797.245024552 Eh
Zero-point correction 0.187504 Eh
Thermal correction to Energy 0.199733 Eh
Thermal correction to Enthalpy 0.200677 Eh
Thermal correction to Gibbs Free Energy 0.149008 Eh
Sum of electronic and zero-point Energies -797.057521 Eh
Sum of electronic and thermal Energies -797.045291 Eh
Sum of electronic and thermal Enthalpies -797.044347 Eh
Sum of electronic and thermal Free Energies -797.096017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9547 0.2095 0.0000 0.9774

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.8373 -108.7518 -106.5807 -0.0591 0.0008 -0.0011

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