GENERAL INFO

Title: 000134534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74378
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: -575.606724844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4026 0.4074 0.5250 2.4928

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.0663 -76.3438 -89.4557 4.6204 -1.3359 1.3407

JOB |

Energies

Energy Value Units
SCF Done: -575.606717568 Eh
Zero-point correction 0.254362 Eh
Thermal correction to Energy 0.267786 Eh
Thermal correction to Enthalpy 0.268731 Eh
Thermal correction to Gibbs Free Energy 0.214438 Eh
Sum of electronic and zero-point Energies -575.352355 Eh
Sum of electronic and thermal Energies -575.338931 Eh
Sum of electronic and thermal Enthalpies -575.337987 Eh
Sum of electronic and thermal Free Energies -575.392279 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4008 0.4400 0.5064 2.4927

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0236 -76.3095 -89.5821 4.6781 -1.3083 0.8086

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