GENERAL INFO

Title: 000011904
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6833
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: -348.449616595 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0379 0.4760 -0.0150 0.4777

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6219 -47.0096 -59.5235 -0.3162 0.1359 -0.3943

JOB |

Energies

Energy Value Units
SCF Done: -348.449616136 Eh
Zero-point correction 0.158435 Eh
Thermal correction to Energy 0.166020 Eh
Thermal correction to Enthalpy 0.166964 Eh
Thermal correction to Gibbs Free Energy 0.126616 Eh
Sum of electronic and zero-point Energies -348.291181 Eh
Sum of electronic and thermal Energies -348.283597 Eh
Sum of electronic and thermal Enthalpies -348.282652 Eh
Sum of electronic and thermal Free Energies -348.323000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0492 0.4752 0.0032 0.4778

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.6303 -47.0279 -59.5369 0.2629 0.0513 0.0868

Report data Creative Commons License
This HTML file Creative Commons License