GENERAL INFO

Title: 000012138
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6619
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 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: -651.722444413 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0021 0.0005 0.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6319 -82.9164 -104.6293 0.0019 8.3286 -0.0043

JOB |

Energies

Energy Value Units
SCF Done: -651.722437526 Eh
Zero-point correction 0.266209 Eh
Thermal correction to Energy 0.281517 Eh
Thermal correction to Enthalpy 0.282461 Eh
Thermal correction to Gibbs Free Energy 0.221864 Eh
Sum of electronic and zero-point Energies -651.456229 Eh
Sum of electronic and thermal Energies -651.440921 Eh
Sum of electronic and thermal Enthalpies -651.439976 Eh
Sum of electronic and thermal Free Energies -651.500573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0021 0.0005 0.0022

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4989 -82.9164 -104.7623 0.0004 7.8594 -0.0003

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