GENERAL INFO

Title: 000009309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6139
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: -348.441000475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0154 0.1682 0.0847 0.1889

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.5011 -50.0622 -55.8832 -1.1388 1.0832 1.2896

JOB |

Energies

Energy Value Units
SCF Done: -348.441000809 Eh
Zero-point correction 0.158816 Eh
Thermal correction to Energy 0.167054 Eh
Thermal correction to Enthalpy 0.167998 Eh
Thermal correction to Gibbs Free Energy 0.125046 Eh
Sum of electronic and zero-point Energies -348.282185 Eh
Sum of electronic and thermal Energies -348.273947 Eh
Sum of electronic and thermal Enthalpies -348.273003 Eh
Sum of electronic and thermal Free Energies -348.315955 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0013 -0.1841 -0.0419 0.1888

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.3314 -49.9373 -56.1793 0.9055 -1.2652 -0.0916

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