GENERAL INFO

Title: 000068078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40723
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: -880.081608750 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0006 0.6236 0.6236

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0580 -126.2804 -119.3643 -14.1335 -0.0046 -0.0016

JOB |

Energies

Energy Value Units
SCF Done: -880.081656083 Eh
Zero-point correction 0.302635 Eh
Thermal correction to Energy 0.320621 Eh
Thermal correction to Enthalpy 0.321565 Eh
Thermal correction to Gibbs Free Energy 0.257037 Eh
Sum of electronic and zero-point Energies -879.779021 Eh
Sum of electronic and thermal Energies -879.761035 Eh
Sum of electronic and thermal Enthalpies -879.760091 Eh
Sum of electronic and thermal Free Energies -879.824619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.6236 0.0004 0.6236

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5259 -119.3771 -127.8108 -0.0018 -11.4591 0.0000

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