GENERAL INFO

Title: 000138922
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71685
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: -348.347002446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0141 0.0000 0.0000 0.0141

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2259 -53.7432 -47.9522 -0.0001 -0.0001 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -348.347002446 Eh
Zero-point correction 0.158127 Eh
Thermal correction to Energy 0.165110 Eh
Thermal correction to Enthalpy 0.166054 Eh
Thermal correction to Gibbs Free Energy 0.127427 Eh
Sum of electronic and zero-point Energies -348.188876 Eh
Sum of electronic and thermal Energies -348.181893 Eh
Sum of electronic and thermal Enthalpies -348.180948 Eh
Sum of electronic and thermal Free Energies -348.219576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0141 0.0000 0.0000 0.0141

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2243 -53.7432 -47.9522 0.0000 -0.0001 -0.0002

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