GENERAL INFO

Title: 000138919
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71688
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: -348.369355139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2544 -0.0016 -0.2820 0.3798

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8643 -49.8628 -51.5788 0.0018 0.3762 -0.0100

JOB |

Energies

Energy Value Units
SCF Done: -348.369353911 Eh
Zero-point correction 0.160130 Eh
Thermal correction to Energy 0.166484 Eh
Thermal correction to Enthalpy 0.167428 Eh
Thermal correction to Gibbs Free Energy 0.130174 Eh
Sum of electronic and zero-point Energies -348.209224 Eh
Sum of electronic and thermal Energies -348.202870 Eh
Sum of electronic and thermal Enthalpies -348.201926 Eh
Sum of electronic and thermal Free Energies -348.239180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2310 0.0002 -0.3016 0.3799

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7951 -49.8628 -51.6650 0.0000 -0.6396 0.0012

Report data Creative Commons License
This HTML file Creative Commons License