GENERAL INFO

Title: 000142190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12
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: -425.751197884 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4061 0.1803 0.2574 0.5135

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7305 -63.0818 -65.5849 -1.2761 0.2572 -3.4806

JOB |

Energies

Energy Value Units
SCF Done: -425.751199644 Eh
Zero-point correction 0.194237 Eh
Thermal correction to Energy 0.203598 Eh
Thermal correction to Enthalpy 0.204543 Eh
Thermal correction to Gibbs Free Energy 0.157559 Eh
Sum of electronic and zero-point Energies -425.556963 Eh
Sum of electronic and thermal Energies -425.547601 Eh
Sum of electronic and thermal Enthalpies -425.546657 Eh
Sum of electronic and thermal Free Energies -425.593640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4101 -0.0407 -0.3061 0.5133

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.6970 -60.7605 -68.0017 1.1446 -0.4962 -0.6024

Report data Creative Commons License
This HTML file Creative Commons License