GENERAL INFO

Title: 000138137
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 12
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: -273.510174116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0004 -0.0034 -0.1836 0.1837

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6066 -43.4647 -45.0706 0.1951 -0.0035 -0.0269

JOB |

Energies

Energy Value Units
SCF Done: -273.510174198 Eh
Zero-point correction 0.166749 Eh
Thermal correction to Energy 0.175625 Eh
Thermal correction to Enthalpy 0.176569 Eh
Thermal correction to Gibbs Free Energy 0.133153 Eh
Sum of electronic and zero-point Energies -273.343426 Eh
Sum of electronic and thermal Energies -273.334549 Eh
Sum of electronic and thermal Enthalpies -273.333605 Eh
Sum of electronic and thermal Free Energies -273.377021 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -0.0003 0.1837 0.1837

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.6072 -43.4636 -45.0838 -0.1918 0.0046 0.0007

Report data Creative Commons License
This HTML file Creative Commons License