GENERAL INFO

Title: 000138114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70452
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -310.358834177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2459 -0.2931 -0.0145 0.3829

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.7665 -44.6428 -48.6091 -0.7116 -0.0931 -0.0470

JOB |

Energies

Energy Value Units
SCF Done: -310.358807972 Eh
Zero-point correction 0.155061 Eh
Thermal correction to Energy 0.161129 Eh
Thermal correction to Enthalpy 0.162073 Eh
Thermal correction to Gibbs Free Energy 0.125470 Eh
Sum of electronic and zero-point Energies -310.203747 Eh
Sum of electronic and thermal Energies -310.197679 Eh
Sum of electronic and thermal Enthalpies -310.196735 Eh
Sum of electronic and thermal Free Energies -310.233338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2855 -0.2542 0.0218 0.3829

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.4848 -44.9426 -48.6082 1.2626 -0.0921 0.0114

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