GENERAL INFO

Title: 000027303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 2
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: -575.598108905 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5307 1.2019 0.7160 1.4963

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4607 -71.5172 -86.9040 -6.1860 -2.2275 -0.0210

JOB |

Energies

Energy Value Units
SCF Done: -575.598106681 Eh
Zero-point correction 0.254842 Eh
Thermal correction to Energy 0.268284 Eh
Thermal correction to Enthalpy 0.269228 Eh
Thermal correction to Gibbs Free Energy 0.215953 Eh
Sum of electronic and zero-point Energies -575.343265 Eh
Sum of electronic and thermal Energies -575.329823 Eh
Sum of electronic and thermal Enthalpies -575.328879 Eh
Sum of electronic and thermal Free Energies -575.382154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5554 1.2397 0.6278 1.4965

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1036 -71.4735 -87.0226 -6.5186 -1.8261 -1.1060

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