GENERAL INFO

Title: 000138193
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70384
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: -467.427172629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0003 0.0002 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3048 -69.3115 -76.9948 0.0025 -0.0020 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -467.427228177 Eh
Zero-point correction 0.262262 Eh
Thermal correction to Energy 0.276946 Eh
Thermal correction to Enthalpy 0.277890 Eh
Thermal correction to Gibbs Free Energy 0.220563 Eh
Sum of electronic and zero-point Energies -467.164967 Eh
Sum of electronic and thermal Energies -467.150282 Eh
Sum of electronic and thermal Enthalpies -467.149338 Eh
Sum of electronic and thermal Free Energies -467.206665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 0.0003 0.0001 0.0004

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3012 -69.3107 -76.9957 0.0015 -0.0016 -0.0005

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