GENERAL INFO

Title: 000144260
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77350
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: -688.589803258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6435 0.4596 -0.0061 0.7908

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4400 -82.3921 -106.5718 -1.8999 0.3655 -0.5914

JOB |

Energies

Energy Value Units
SCF Done: -688.589798932 Eh
Zero-point correction 0.249161 Eh
Thermal correction to Energy 0.262983 Eh
Thermal correction to Enthalpy 0.263927 Eh
Thermal correction to Gibbs Free Energy 0.209576 Eh
Sum of electronic and zero-point Energies -688.340638 Eh
Sum of electronic and thermal Energies -688.326816 Eh
Sum of electronic and thermal Enthalpies -688.325872 Eh
Sum of electronic and thermal Free Energies -688.380223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6408 -0.4633 0.0145 0.7908

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5935 -82.3492 -106.5899 -1.8458 0.0339 -0.0117

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