GENERAL INFO

Title: 000138545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72019
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: -348.386315682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4302 0.0001 -0.1496 0.4555

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4867 -49.4644 -55.1926 -0.0008 -0.3109 0.0007

JOB |

Energies

Energy Value Units
SCF Done: -348.386326308 Eh
Zero-point correction 0.158897 Eh
Thermal correction to Energy 0.166166 Eh
Thermal correction to Enthalpy 0.167110 Eh
Thermal correction to Gibbs Free Energy 0.127621 Eh
Sum of electronic and zero-point Energies -348.227429 Eh
Sum of electronic and thermal Energies -348.220160 Eh
Sum of electronic and thermal Enthalpies -348.219216 Eh
Sum of electronic and thermal Free Energies -348.258705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4381 0.0000 0.1244 0.4554

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.4551 -49.4649 -55.2297 0.0002 0.1993 0.0002

Report data Creative Commons License
This HTML file Creative Commons License