GENERAL INFO

Title: 000006319
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 N 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: -803.934547107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -2.0871 0.0412 2.0875

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6898 -99.4227 -125.6509 0.0004 0.0003 -1.1378

JOB |

Energies

Energy Value Units
SCF Done: -803.934547156 Eh
Zero-point correction 0.290476 Eh
Thermal correction to Energy 0.306923 Eh
Thermal correction to Enthalpy 0.307867 Eh
Thermal correction to Gibbs Free Energy 0.244684 Eh
Sum of electronic and zero-point Energies -803.644071 Eh
Sum of electronic and thermal Energies -803.627624 Eh
Sum of electronic and thermal Enthalpies -803.626680 Eh
Sum of electronic and thermal Free Energies -803.689863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.0875 0.0081 2.0875

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6901 -99.3567 -125.6900 -0.0003 -0.0001 0.5101

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