GENERAL INFO

Title: 000139716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74231
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -272.267592577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1356 0.0116 -0.1087 1.1409

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.8922 -41.7916 -45.2108 -1.3279 0.9247 1.0492

JOB |

Energies

Energy Value Units
SCF Done: -272.267587719 Eh
Zero-point correction 0.143250 Eh
Thermal correction to Energy 0.152150 Eh
Thermal correction to Enthalpy 0.153094 Eh
Thermal correction to Gibbs Free Energy 0.109639 Eh
Sum of electronic and zero-point Energies -272.124338 Eh
Sum of electronic and thermal Energies -272.115438 Eh
Sum of electronic and thermal Enthalpies -272.114494 Eh
Sum of electronic and thermal Free Energies -272.157949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0360 0.4766 0.0232 1.1406

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.8409 -42.2093 -45.2491 -0.5632 0.1806 1.2711

Report data Creative Commons License
This HTML file Creative Commons License