GENERAL INFO

Title: 000007602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4263
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: -467.428557340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0002 -0.0004 -0.2429 0.2429

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3103 -69.3024 -78.7998 -0.0001 0.0027 0.0020

JOB |

Energies

Energy Value Units
SCF Done: -467.428544659 Eh
Zero-point correction 0.264412 Eh
Thermal correction to Energy 0.278185 Eh
Thermal correction to Enthalpy 0.279129 Eh
Thermal correction to Gibbs Free Energy 0.220184 Eh
Sum of electronic and zero-point Energies -467.164133 Eh
Sum of electronic and thermal Energies -467.150360 Eh
Sum of electronic and thermal Enthalpies -467.149416 Eh
Sum of electronic and thermal Free Energies -467.208361 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0009 0.0004 0.2429 0.2429

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3044 -69.3082 -78.8289 0.0026 0.0031 -0.0075

Report data Creative Commons License
This HTML file Creative Commons License