GENERAL INFO

Title: 000078824
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49860
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: -520.309467198 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4036 0.0032 0.0510 5.4038

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0888 -68.0777 -79.9153 -0.0114 -0.0368 0.0004

JOB |

Energies

Energy Value Units
SCF Done: -520.309467201 Eh
Zero-point correction 0.233878 Eh
Thermal correction to Energy 0.247403 Eh
Thermal correction to Enthalpy 0.248348 Eh
Thermal correction to Gibbs Free Energy 0.194966 Eh
Sum of electronic and zero-point Energies -520.075590 Eh
Sum of electronic and thermal Energies -520.062064 Eh
Sum of electronic and thermal Enthalpies -520.061120 Eh
Sum of electronic and thermal Free Energies -520.114501 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4036 0.0005 0.0510 5.4038

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3047 -68.0777 -79.9150 0.0052 0.0292 -0.0004

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