GENERAL INFO

Title: 000135598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 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: -919.726145168 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6507 1.2151 0.1171 1.3833

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1620 -73.7598 -130.3853 5.1713 -0.0818 0.4069

JOB |

Energies

Energy Value Units
SCF Done: -919.726164914 Eh
Zero-point correction 0.344704 Eh
Thermal correction to Energy 0.363584 Eh
Thermal correction to Enthalpy 0.364529 Eh
Thermal correction to Gibbs Free Energy 0.297626 Eh
Sum of electronic and zero-point Energies -919.381461 Eh
Sum of electronic and thermal Energies -919.362581 Eh
Sum of electronic and thermal Enthalpies -919.361636 Eh
Sum of electronic and thermal Free Energies -919.428539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5477 1.2832 -0.0705 1.3970

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0938 -74.8688 -130.3333 -5.4678 0.4503 -1.8037

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