GENERAL INFO

Title: 000027923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18198
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: -272.302789082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1249 0.0000 -0.3215 0.3449

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.8176 -40.9850 -43.6434 0.0001 1.6206 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -272.302784588 Eh
Zero-point correction 0.148688 Eh
Thermal correction to Energy 0.154794 Eh
Thermal correction to Enthalpy 0.155738 Eh
Thermal correction to Gibbs Free Energy 0.119054 Eh
Sum of electronic and zero-point Energies -272.154097 Eh
Sum of electronic and thermal Energies -272.147991 Eh
Sum of electronic and thermal Enthalpies -272.147047 Eh
Sum of electronic and thermal Free Energies -272.183730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1356 0.0000 -0.3170 0.3448

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.7191 -40.9852 -43.7377 0.0000 -1.5514 0.0000

Report data Creative Commons License
This HTML file Creative Commons License