GENERAL INFO

Title: 000266943
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16N2O2
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: -954.216420523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0004 0.0006 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1449 -126.4158 -129.3691 -2.5009 0.7377 -3.7601

JOB |

Energies

Energy Value Units
SCF Done: -954.216390221 Eh
Zero-point correction 0.297729 Eh
Thermal correction to Energy 0.315125 Eh
Thermal correction to Enthalpy 0.316070 Eh
Thermal correction to Gibbs Free Energy 0.248734 Eh
Sum of electronic and zero-point Energies -953.918661 Eh
Sum of electronic and thermal Energies -953.901265 Eh
Sum of electronic and thermal Enthalpies -953.900321 Eh
Sum of electronic and thermal Free Energies -953.967656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0007 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.0117 -123.9739 -131.9510 -1.7030 0.1315 -0.0184

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