GENERAL INFO

Title: 000066041
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39704
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: -386.484295144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0021 0.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0510 -51.0587 -66.7796 -0.3334 -0.0001 0.0033

JOB |

Energies

Energy Value Units
SCF Done: -386.484296433 Eh
Zero-point correction 0.163475 Eh
Thermal correction to Energy 0.172690 Eh
Thermal correction to Enthalpy 0.173635 Eh
Thermal correction to Gibbs Free Energy 0.128879 Eh
Sum of electronic and zero-point Energies -386.320822 Eh
Sum of electronic and thermal Energies -386.311606 Eh
Sum of electronic and thermal Enthalpies -386.310662 Eh
Sum of electronic and thermal Free Energies -386.355417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0021 0.0021

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0595 -51.0497 -66.7795 0.3056 0.0001 0.0033

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