GENERAL INFO

Title: 000136379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 10
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: -234.236334280 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6266 0.0028 -0.0193 0.6269

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7459 -37.5124 -38.4952 -1.9276 0.2501 0.2518

JOB |

Energies

Energy Value Units
SCF Done: -234.236325038 Eh
Zero-point correction 0.138400 Eh
Thermal correction to Energy 0.146194 Eh
Thermal correction to Enthalpy 0.147138 Eh
Thermal correction to Gibbs Free Energy 0.106210 Eh
Sum of electronic and zero-point Energies -234.097925 Eh
Sum of electronic and thermal Energies -234.090131 Eh
Sum of electronic and thermal Enthalpies -234.089187 Eh
Sum of electronic and thermal Free Energies -234.130115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6262 -0.0094 0.0288 0.6269

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.9063 -37.6025 -38.4360 1.9497 -0.0375 0.3780

Report data Creative Commons License
This HTML file Creative Commons License