GENERAL INFO

Title: 000252341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/154353
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H12N2O
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: -800.514351663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -3.9256 -0.0026 3.9256

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.4739 -119.9361 -114.1620 0.0233 -30.4932 -0.0102

JOB |

Energies

Energy Value Units
SCF Done: -800.514350642 Eh
Zero-point correction 0.233323 Eh
Thermal correction to Energy 0.248427 Eh
Thermal correction to Enthalpy 0.249371 Eh
Thermal correction to Gibbs Free Energy 0.189082 Eh
Sum of electronic and zero-point Energies -800.281028 Eh
Sum of electronic and thermal Energies -800.265924 Eh
Sum of electronic and thermal Enthalpies -800.264979 Eh
Sum of electronic and thermal Free Energies -800.325268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0003 3.9256 0.0000 3.9256

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7227 -120.2009 -113.9133 -0.0002 30.4705 -0.0007

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