GENERAL INFO

Title: 000208741
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121857
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: -520.305399192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2166 -1.0282 0.2436 1.0786

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7953 -74.9750 -76.8015 -5.6821 1.3262 -3.9687

JOB |

Energies

Energy Value Units
SCF Done: -520.305308937 Eh
Zero-point correction 0.242553 Eh
Thermal correction to Energy 0.252854 Eh
Thermal correction to Enthalpy 0.253798 Eh
Thermal correction to Gibbs Free Energy 0.206749 Eh
Sum of electronic and zero-point Energies -520.062756 Eh
Sum of electronic and thermal Energies -520.052455 Eh
Sum of electronic and thermal Enthalpies -520.051511 Eh
Sum of electronic and thermal Free Energies -520.098560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1790 -1.0638 -0.0059 1.0787

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.2517 -72.9545 -78.4638 5.4903 -0.1191 3.1433

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