GENERAL INFO

Title: 000088582
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56388
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: -467.265536227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6718 -1.2247 -0.0192 1.3970

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7725 -70.8513 -74.7360 3.0933 -0.2674 -1.2937

JOB |

Energies

Energy Value Units
SCF Done: -467.265546246 Eh
Zero-point correction 0.259852 Eh
Thermal correction to Energy 0.275014 Eh
Thermal correction to Enthalpy 0.275958 Eh
Thermal correction to Gibbs Free Energy 0.215674 Eh
Sum of electronic and zero-point Energies -467.005694 Eh
Sum of electronic and thermal Energies -466.990533 Eh
Sum of electronic and thermal Enthalpies -466.989589 Eh
Sum of electronic and thermal Free Energies -467.049872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6780 -1.2213 0.0178 1.3970

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7692 -71.1147 -74.6518 3.0948 -0.4084 -1.3989

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