GENERAL INFO

Title: 000142380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76440
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: -310.289824871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5165 0.0001 -0.1939 0.5517

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3374 -47.1201 -48.1676 -0.0016 -0.9534 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -310.289827059 Eh
Zero-point correction 0.153090 Eh
Thermal correction to Energy 0.159532 Eh
Thermal correction to Enthalpy 0.160476 Eh
Thermal correction to Gibbs Free Energy 0.122703 Eh
Sum of electronic and zero-point Energies -310.136737 Eh
Sum of electronic and thermal Energies -310.130295 Eh
Sum of electronic and thermal Enthalpies -310.129351 Eh
Sum of electronic and thermal Free Energies -310.167124 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5146 0.0001 -0.1987 0.5516

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.3881 -47.1201 -48.1804 -0.0017 -0.9614 -0.0014

Report data Creative Commons License
This HTML file Creative Commons License