GENERAL INFO

Title: 000182394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114909
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: -520.311237021 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0733 0.6162 -0.3496 0.7122

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5642 -70.8074 -78.2030 -2.0219 -0.4483 -1.6193

JOB |

Energies

Energy Value Units
SCF Done: -520.311242332 Eh
Zero-point correction 0.243014 Eh
Thermal correction to Energy 0.252919 Eh
Thermal correction to Enthalpy 0.253863 Eh
Thermal correction to Gibbs Free Energy 0.208159 Eh
Sum of electronic and zero-point Energies -520.068228 Eh
Sum of electronic and thermal Energies -520.058324 Eh
Sum of electronic and thermal Enthalpies -520.057380 Eh
Sum of electronic and thermal Free Energies -520.103083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0753 0.6103 -0.3593 0.7122

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5412 -70.8693 -78.1672 -1.9713 -0.4525 -1.7449

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