GENERAL INFO

Title: 000142410
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76410
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: -310.309456110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6642 0.0005 0.0914 0.6705

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1642 -46.2649 -50.1201 -0.0013 -2.3581 0.0015

JOB |

Energies

Energy Value Units
SCF Done: -310.309450887 Eh
Zero-point correction 0.151485 Eh
Thermal correction to Energy 0.158926 Eh
Thermal correction to Enthalpy 0.159870 Eh
Thermal correction to Gibbs Free Energy 0.119745 Eh
Sum of electronic and zero-point Energies -310.157966 Eh
Sum of electronic and thermal Energies -310.150525 Eh
Sum of electronic and thermal Enthalpies -310.149581 Eh
Sum of electronic and thermal Free Energies -310.189706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6655 -0.0003 0.0819 0.6705

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.1492 -46.2651 -50.1834 -0.0009 2.3115 -0.0015

Report data Creative Commons License
This HTML file Creative Commons License