GENERAL INFO

Title: 000138441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -348.402505349 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0744 0.0000 0.0491 0.0892

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0152 -48.4368 -54.8134 -0.0007 -1.0337 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -348.402507268 Eh
Zero-point correction 0.160589 Eh
Thermal correction to Energy 0.167419 Eh
Thermal correction to Enthalpy 0.168363 Eh
Thermal correction to Gibbs Free Energy 0.129923 Eh
Sum of electronic and zero-point Energies -348.241918 Eh
Sum of electronic and thermal Energies -348.235088 Eh
Sum of electronic and thermal Enthalpies -348.234144 Eh
Sum of electronic and thermal Free Energies -348.272584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0776 0.0000 0.0433 0.0889

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.8918 -48.4373 -54.9413 -0.0001 -0.9059 0.0000

Report data Creative Commons License
This HTML file Creative Commons License