GENERAL INFO

Title: 000016136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10940
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: -467.415429747 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3851 0.1652 -0.0016 0.4190

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5857 -76.1800 -71.8630 -3.1836 -1.1038 -2.5715

JOB |

Energies

Energy Value Units
SCF Done: -467.415452356 Eh
Zero-point correction 0.264932 Eh
Thermal correction to Energy 0.277792 Eh
Thermal correction to Enthalpy 0.278737 Eh
Thermal correction to Gibbs Free Energy 0.225899 Eh
Sum of electronic and zero-point Energies -467.150521 Eh
Sum of electronic and thermal Energies -467.137660 Eh
Sum of electronic and thermal Enthalpies -467.136716 Eh
Sum of electronic and thermal Free Energies -467.189553 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3827 0.1712 0.0047 0.4193

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7948 -75.8457 -72.1117 -3.1402 -1.2913 -2.7453

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