GENERAL INFO

Title: 000027934
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18236
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: -688.568813850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8239 -3.8933 -0.6657 4.8554

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.6958 -94.8048 -95.4186 -4.1832 13.6341 2.8270

JOB |

Energies

Energy Value Units
SCF Done: -688.568813186 Eh
Zero-point correction 0.251411 Eh
Thermal correction to Energy 0.265135 Eh
Thermal correction to Enthalpy 0.266079 Eh
Thermal correction to Gibbs Free Energy 0.208470 Eh
Sum of electronic and zero-point Energies -688.317402 Eh
Sum of electronic and thermal Energies -688.303679 Eh
Sum of electronic and thermal Enthalpies -688.302734 Eh
Sum of electronic and thermal Free Energies -688.360343 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8726 3.8667 0.6100 4.8555

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2423 -94.9704 -95.8909 4.1479 -13.7086 2.7705

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