GENERAL INFO

Title: 000260380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159525
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H10
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: -310.350974595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3157 -0.4432 0.0713 0.5488

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.5443 -45.5535 -48.4748 0.9449 0.7280 0.6513

JOB |

Energies

Energy Value Units
SCF Done: -310.350984023 Eh
Zero-point correction 0.154262 Eh
Thermal correction to Energy 0.160586 Eh
Thermal correction to Enthalpy 0.161530 Eh
Thermal correction to Gibbs Free Energy 0.124245 Eh
Sum of electronic and zero-point Energies -310.196722 Eh
Sum of electronic and thermal Energies -310.190398 Eh
Sum of electronic and thermal Enthalpies -310.189454 Eh
Sum of electronic and thermal Free Energies -310.226739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3444 0.4215 0.0669 0.5484

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.4587 -45.6796 -48.4508 1.1705 -0.7207 -0.6061

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