GENERAL INFO

Title: 000152726
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98573
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 17 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -880.472167470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5687 0.8614 0.0000 1.0322

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6866 -70.1370 -124.4536 5.6166 0.0015 0.0062

JOB |

Energies

Energy Value Units
SCF Done: -880.472193610 Eh
Zero-point correction 0.316630 Eh
Thermal correction to Energy 0.333276 Eh
Thermal correction to Enthalpy 0.334220 Eh
Thermal correction to Gibbs Free Energy 0.273041 Eh
Sum of electronic and zero-point Energies -880.155564 Eh
Sum of electronic and thermal Energies -880.138917 Eh
Sum of electronic and thermal Enthalpies -880.137973 Eh
Sum of electronic and thermal Free Energies -880.199153 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4318 0.8812 0.0000 0.9813

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0904 -70.7505 -124.4560 5.5853 0.0018 0.0061

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