GENERAL INFO

Title: 000247737
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149758
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H12N2O
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: -762.461516350 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9635 3.5352 -1.7497 4.0605

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2209 -108.8088 -107.4606 -12.7486 12.4318 -1.2516

JOB |

Energies

Energy Value Units
SCF Done: -762.461511016 Eh
Zero-point correction 0.228951 Eh
Thermal correction to Energy 0.244695 Eh
Thermal correction to Enthalpy 0.245640 Eh
Thermal correction to Gibbs Free Energy 0.183960 Eh
Sum of electronic and zero-point Energies -762.232560 Eh
Sum of electronic and thermal Energies -762.216816 Eh
Sum of electronic and thermal Enthalpies -762.215871 Eh
Sum of electronic and thermal Free Energies -762.277551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8855 -3.9092 0.6504 4.0607

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.5178 -107.7764 -109.4640 -17.0004 -1.2609 1.3349

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