GENERAL INFO

Title: 000010247
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109415
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 14 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: -878.824876959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 0.0023 0.1051 0.1052

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9931 -107.7409 -135.4524 -2.9233 0.5224 -0.6146

JOB |

Energies

Energy Value Units
SCF Done: -878.824924728 Eh
Zero-point correction 0.279190 Eh
Thermal correction to Energy 0.295544 Eh
Thermal correction to Enthalpy 0.296488 Eh
Thermal correction to Gibbs Free Energy 0.233827 Eh
Sum of electronic and zero-point Energies -878.545735 Eh
Sum of electronic and thermal Energies -878.529381 Eh
Sum of electronic and thermal Enthalpies -878.528437 Eh
Sum of electronic and thermal Free Energies -878.591097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0001 -0.1052 0.1052

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2224 -107.4910 -135.4735 3.2925 -0.0040 0.0022

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