GENERAL INFO

Title: 000013105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10271
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -880.090154112 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3391 -1.9393 1.5366 2.4974

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4707 -116.2059 -121.7122 -4.8776 1.1559 4.1102

JOB |

Energies

Energy Value Units
SCF Done: -880.090213842 Eh
Zero-point correction 0.303233 Eh
Thermal correction to Energy 0.320848 Eh
Thermal correction to Enthalpy 0.321793 Eh
Thermal correction to Gibbs Free Energy 0.257852 Eh
Sum of electronic and zero-point Energies -879.786981 Eh
Sum of electronic and thermal Energies -879.769366 Eh
Sum of electronic and thermal Enthalpies -879.768421 Eh
Sum of electronic and thermal Free Energies -879.832362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2933 1.5139 1.9642 2.4972

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.3105 -114.7667 -123.5267 -4.4707 -2.2187 -2.5303

Report data Creative Commons License
This HTML file Creative Commons License