GENERAL INFO

Title: 000142538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -310.368428827 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.2500 0.2500

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.4444 -45.3265 -48.6602 1.4905 -0.0001 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -310.368417827 Eh
Zero-point correction 0.154274 Eh
Thermal correction to Energy 0.160771 Eh
Thermal correction to Enthalpy 0.161716 Eh
Thermal correction to Gibbs Free Energy 0.123601 Eh
Sum of electronic and zero-point Energies -310.214144 Eh
Sum of electronic and thermal Energies -310.207646 Eh
Sum of electronic and thermal Enthalpies -310.206702 Eh
Sum of electronic and thermal Free Energies -310.244817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.2505 0.2505

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2433 -45.5263 -48.6671 1.6136 0.0001 0.0001

Report data Creative Commons License
This HTML file Creative Commons License