GENERAL INFO

Title: prod7-0beckm
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/338158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Garcia Padilla, Eduardo
Formula: C6H12N
Calculation type: Geometry optimization Minimum
Method(s): RwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

JOB |

Energies

Energy Value Units
SCF Done: -290.247671442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0157 -6.8610 -0.3989 6.8726

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4175 -11.4250 -37.6997 -0.0601 0.0062 -2.9210

JOB |

Energies

Energy Value Units
SCF Done: -290.247671442 Eh
Zero-point correction 0.171326 Eh
Thermal correction to Energy 0.180002 Eh
Thermal correction to Enthalpy 0.180946 Eh
Thermal correction to Gibbs Free Energy 0.139127 Eh
Sum of electronic and zero-point Energies -290.076345 Eh
Sum of electronic and thermal Energies -290.067670 Eh
Sum of electronic and thermal Enthalpies -290.066726 Eh
Sum of electronic and thermal Free Energies -290.108544 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0157 -6.8610 -0.3989 6.8726

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.4175 -11.4250 -37.6997 -0.0601 0.0062 -2.9210

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