GENERAL INFO

Title: 000028419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23086
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 N 2 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: -953.016688396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 0.0002 0.0004 0.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0842 -121.8199 -132.3157 1.7010 -0.2443 -0.3719

JOB |

Energies

Energy Value Units
SCF Done: -953.016679995 Eh
Zero-point correction 0.273016 Eh
Thermal correction to Energy 0.291495 Eh
Thermal correction to Enthalpy 0.292439 Eh
Thermal correction to Gibbs Free Energy 0.224234 Eh
Sum of electronic and zero-point Energies -952.743664 Eh
Sum of electronic and thermal Energies -952.725185 Eh
Sum of electronic and thermal Enthalpies -952.724241 Eh
Sum of electronic and thermal Free Energies -952.792446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0007 -0.0002 -0.0004 0.0008

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1396 -121.7513 -132.3294 -2.3721 0.0098 0.0012

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