GENERAL INFO

Title: 000047953
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30793
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: -520.268190951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3542 -1.1276 -0.1225 1.1883

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2110 -73.3259 -79.1615 4.3657 1.7370 1.0914

JOB |

Energies

Energy Value Units
SCF Done: -520.268213485 Eh
Zero-point correction 0.237974 Eh
Thermal correction to Energy 0.248989 Eh
Thermal correction to Enthalpy 0.249934 Eh
Thermal correction to Gibbs Free Energy 0.200754 Eh
Sum of electronic and zero-point Energies -520.030239 Eh
Sum of electronic and thermal Energies -520.019224 Eh
Sum of electronic and thermal Enthalpies -520.018280 Eh
Sum of electronic and thermal Free Energies -520.067460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3506 -1.1261 -0.1427 1.1880

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.1730 -73.2425 -79.3378 -4.6315 0.7010 0.3239

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