GENERAL INFO

Title: 000087270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57029
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: -575.598609883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0206 1.8424 0.7949 2.0067

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3498 -68.2693 -87.3516 -7.7213 1.5420 0.7028

JOB |

Energies

Energy Value Units
SCF Done: -575.598579227 Eh
Zero-point correction 0.254179 Eh
Thermal correction to Energy 0.268537 Eh
Thermal correction to Enthalpy 0.269481 Eh
Thermal correction to Gibbs Free Energy 0.212189 Eh
Sum of electronic and zero-point Energies -575.344400 Eh
Sum of electronic and thermal Energies -575.330042 Eh
Sum of electronic and thermal Enthalpies -575.329098 Eh
Sum of electronic and thermal Free Energies -575.386390 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3187 1.7904 0.8485 2.0068

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5140 -71.3459 -87.3175 -9.7862 1.0782 1.2576

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