GENERAL INFO

Title: 000092883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59673
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: -272.315353623 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6897 -0.1830 0.0926 0.7196

Quadrupole moment

XX YY ZZ XY XZ YZ
-40.9245 -40.8473 -45.3485 -0.3523 1.5628 -0.4893

JOB |

Energies

Energy Value Units
SCF Done: -272.315352245 Eh
Zero-point correction 0.146667 Eh
Thermal correction to Energy 0.153675 Eh
Thermal correction to Enthalpy 0.154619 Eh
Thermal correction to Gibbs Free Energy 0.115715 Eh
Sum of electronic and zero-point Energies -272.168685 Eh
Sum of electronic and thermal Energies -272.161677 Eh
Sum of electronic and thermal Enthalpies -272.160733 Eh
Sum of electronic and thermal Free Energies -272.199637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6895 -0.1854 0.0892 0.7196

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.0751 -40.8525 -45.3592 -0.3206 1.5289 -0.5414

Report data Creative Commons License
This HTML file Creative Commons License