GENERAL INFO

Title: 000020546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 18
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: -467.418124302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2951 0.1739 0.0019 0.3425

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5496 -76.2397 -70.5774 3.9850 -0.5484 1.5248

JOB |

Energies

Energy Value Units
SCF Done: -467.418187765 Eh
Zero-point correction 0.265238 Eh
Thermal correction to Energy 0.278301 Eh
Thermal correction to Enthalpy 0.279245 Eh
Thermal correction to Gibbs Free Energy 0.224904 Eh
Sum of electronic and zero-point Energies -467.152950 Eh
Sum of electronic and thermal Energies -467.139886 Eh
Sum of electronic and thermal Enthalpies -467.138942 Eh
Sum of electronic and thermal Free Energies -467.193283 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2907 0.1809 -0.0119 0.3426

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8815 -76.3139 -70.2650 -4.1018 0.2405 -0.3772

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