GENERAL INFO

Title: 000014348
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 N 1
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: -596.415831576 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4955 0.0006 0.0005 3.4955

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8704 -80.2880 -95.0444 0.0049 -0.0170 3.4512

JOB |

Energies

Energy Value Units
SCF Done: -596.415874041 Eh
Zero-point correction 0.249683 Eh
Thermal correction to Energy 0.263316 Eh
Thermal correction to Enthalpy 0.264260 Eh
Thermal correction to Gibbs Free Energy 0.208812 Eh
Sum of electronic and zero-point Energies -596.166191 Eh
Sum of electronic and thermal Energies -596.152558 Eh
Sum of electronic and thermal Enthalpies -596.151614 Eh
Sum of electronic and thermal Free Energies -596.207062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4940 0.0007 0.0033 3.4940

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0334 -79.5402 -95.7932 0.0014 0.0089 0.5525

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