GENERAL INFO

Title: 000138174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70398
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: -310.358754948 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2437 -0.0001 0.2678 0.3621

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.7154 -45.2063 -49.7952 0.0004 -3.8147 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -310.358719046 Eh
Zero-point correction 0.153143 Eh
Thermal correction to Energy 0.160472 Eh
Thermal correction to Enthalpy 0.161416 Eh
Thermal correction to Gibbs Free Energy 0.122104 Eh
Sum of electronic and zero-point Energies -310.205576 Eh
Sum of electronic and thermal Energies -310.198247 Eh
Sum of electronic and thermal Enthalpies -310.197303 Eh
Sum of electronic and thermal Free Energies -310.236615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2688 0.0000 -0.2424 0.3619

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.0754 -45.2069 -50.4752 0.0000 3.3312 0.0000

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