GENERAL INFO

Title: cp4
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/33785
Program: Gaussian 09 EM64L-G09RevD.01
Author: Morán, Lucía
Formula: C7H12N2
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
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: -383.360471211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.8680 0.0000 4.8680

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3973 -64.1335 -58.2370 0.0000 -0.4611 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -383.360471211 Eh
Zero-point correction 0.180995 Eh
Thermal correction to Energy 0.192420 Eh
Thermal correction to Enthalpy 0.193364 Eh
Thermal correction to Gibbs Free Energy 0.143724 Eh
Sum of electronic and zero-point Energies -383.179476 Eh
Sum of electronic and thermal Energies -383.168052 Eh
Sum of electronic and thermal Enthalpies -383.167107 Eh
Sum of electronic and thermal Free Energies -383.216747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.8680 0.0000 4.8680

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.3973 -64.1335 -58.2370 0.0000 -0.4611 0.0000

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