GENERAL INFO

Title: 000114551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 17 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: -521.497081832 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8341 0.0817 -0.7749 1.1414

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3331 -76.5351 -79.5093 -2.3856 -5.5099 -1.6015

JOB |

Energies

Energy Value Units
SCF Done: -521.497111162 Eh
Zero-point correction 0.263066 Eh
Thermal correction to Energy 0.274771 Eh
Thermal correction to Enthalpy 0.275715 Eh
Thermal correction to Gibbs Free Energy 0.224302 Eh
Sum of electronic and zero-point Energies -521.234046 Eh
Sum of electronic and thermal Energies -521.222340 Eh
Sum of electronic and thermal Enthalpies -521.221396 Eh
Sum of electronic and thermal Free Energies -521.272809 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8290 0.0093 0.7842 1.1412

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4756 -77.1823 -79.0271 2.9708 -4.9861 2.0600

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