GENERAL INFO

Title: 000023632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15945
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -520.230990896 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2764 -0.5837 1.1762 1.3419

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2085 -72.1097 -79.5085 0.7414 -4.8720 0.3810

JOB |

Energies

Energy Value Units
SCF Done: -520.230989666 Eh
Zero-point correction 0.236524 Eh
Thermal correction to Energy 0.248754 Eh
Thermal correction to Enthalpy 0.249699 Eh
Thermal correction to Gibbs Free Energy 0.196275 Eh
Sum of electronic and zero-point Energies -519.994466 Eh
Sum of electronic and thermal Energies -519.982235 Eh
Sum of electronic and thermal Enthalpies -519.981291 Eh
Sum of electronic and thermal Free Energies -520.034714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2752 -0.5848 1.1760 1.3419

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2035 -72.0911 -79.6609 0.5614 -4.6820 0.2621

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