GENERAL INFO

Title: 000138109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70457
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: -310.346510114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7158 -0.2778 -0.0001 0.7678

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.7162 -44.7576 -51.0034 0.3014 0.0000 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -310.346517653 Eh
Zero-point correction 0.151822 Eh
Thermal correction to Energy 0.159453 Eh
Thermal correction to Enthalpy 0.160397 Eh
Thermal correction to Gibbs Free Energy 0.120244 Eh
Sum of electronic and zero-point Energies -310.194696 Eh
Sum of electronic and thermal Energies -310.187064 Eh
Sum of electronic and thermal Enthalpies -310.186120 Eh
Sum of electronic and thermal Free Energies -310.226274 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7098 -0.2931 0.0001 0.7679

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6902 -44.7872 -51.0033 -0.2972 0.0001 -0.0001

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