GENERAL INFO

Title: 000079455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51349
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -520.697869256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5093 -2.2839 0.0020 4.1871

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.3811 -51.3652 -76.2363 -2.9894 0.0055 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -520.697883010 Eh
Zero-point correction 0.249204 Eh
Thermal correction to Energy 0.262390 Eh
Thermal correction to Enthalpy 0.263334 Eh
Thermal correction to Gibbs Free Energy 0.210047 Eh
Sum of electronic and zero-point Energies -520.448679 Eh
Sum of electronic and thermal Energies -520.435493 Eh
Sum of electronic and thermal Enthalpies -520.434549 Eh
Sum of electronic and thermal Free Energies -520.487836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9235 2.3221 0.0011 3.7335

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2092 -51.2845 -76.2364 -2.7906 -0.0047 0.0008

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