GENERAL INFO

Title: 000019012
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 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: -954.208897586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0090 5.9532 -0.2007 5.9566

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4328 -110.0468 -125.8028 0.0052 -0.0134 4.1105

JOB |

Energies

Energy Value Units
SCF Done: -954.208897588 Eh
Zero-point correction 0.296152 Eh
Thermal correction to Energy 0.315773 Eh
Thermal correction to Enthalpy 0.316717 Eh
Thermal correction to Gibbs Free Energy 0.244999 Eh
Sum of electronic and zero-point Energies -953.912746 Eh
Sum of electronic and thermal Energies -953.893124 Eh
Sum of electronic and thermal Enthalpies -953.892180 Eh
Sum of electronic and thermal Free Energies -953.963898 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0114 5.9532 0.2007 5.9566

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4328 -111.2724 -125.7989 -0.0010 -0.0122 -4.0732

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