GENERAL INFO

Title: 000016587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12316
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: -386.521208863 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2354 -0.5828 0.0000 1.3659

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.9121 -52.7073 -63.5487 -0.9481 0.0002 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -386.521209989 Eh
Zero-point correction 0.165287 Eh
Thermal correction to Energy 0.173538 Eh
Thermal correction to Enthalpy 0.174482 Eh
Thermal correction to Gibbs Free Energy 0.132547 Eh
Sum of electronic and zero-point Energies -386.355923 Eh
Sum of electronic and thermal Energies -386.347672 Eh
Sum of electronic and thermal Enthalpies -386.346728 Eh
Sum of electronic and thermal Free Energies -386.388663 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2406 -0.5717 0.0000 1.3659

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1071 -52.7427 -63.5488 -0.8719 0.0002 -0.0002

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