GENERAL INFO

Title: 000137524
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70942
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -386.478671262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0518 0.0936 0.0001 0.1070

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.2133 -60.0147 -57.6222 -1.8043 -0.0015 -0.0039

JOB |

Energies

Energy Value Units
SCF Done: -386.478667744 Eh
Zero-point correction 0.163454 Eh
Thermal correction to Energy 0.171658 Eh
Thermal correction to Enthalpy 0.172603 Eh
Thermal correction to Gibbs Free Energy 0.130485 Eh
Sum of electronic and zero-point Energies -386.315213 Eh
Sum of electronic and thermal Energies -386.307009 Eh
Sum of electronic and thermal Enthalpies -386.306065 Eh
Sum of electronic and thermal Free Energies -386.348182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0570 0.0910 -0.0001 0.1073

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.0416 -60.1838 -57.6222 1.3905 -0.0019 0.0058

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