GENERAL INFO

Title: 000150377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -688.577809730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0154 -4.9904 -0.1772 5.0957

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7999 -87.4656 -105.8292 0.2647 0.0761 0.8665

JOB |

Energies

Energy Value Units
SCF Done: -688.577813680 Eh
Zero-point correction 0.251035 Eh
Thermal correction to Energy 0.264946 Eh
Thermal correction to Enthalpy 0.265890 Eh
Thermal correction to Gibbs Free Energy 0.210043 Eh
Sum of electronic and zero-point Energies -688.326778 Eh
Sum of electronic and thermal Energies -688.312868 Eh
Sum of electronic and thermal Enthalpies -688.311923 Eh
Sum of electronic and thermal Free Energies -688.367771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6867 5.0462 -0.1771 5.0958

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8734 -88.7952 -105.8237 0.5886 -0.3416 -0.8475

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