GENERAL INFO

Title: 000187323
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111726
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: -467.421660790 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6040 0.4163 -0.0492 0.7352

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3077 -70.6216 -76.9205 0.1764 -2.9091 2.6078

JOB |

Energies

Energy Value Units
SCF Done: -467.421672793 Eh
Zero-point correction 0.265589 Eh
Thermal correction to Energy 0.278626 Eh
Thermal correction to Enthalpy 0.279570 Eh
Thermal correction to Gibbs Free Energy 0.225594 Eh
Sum of electronic and zero-point Energies -467.156084 Eh
Sum of electronic and thermal Energies -467.143047 Eh
Sum of electronic and thermal Enthalpies -467.142103 Eh
Sum of electronic and thermal Free Energies -467.196079 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5818 0.4465 0.0503 0.7351

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5667 -70.7256 -76.8140 -0.0280 -3.0684 -2.5234

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