GENERAL INFO

Title: 000137110
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71256
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: -386.454003962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0007 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4775 -55.5259 -60.4874 0.0000 0.0000 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -386.454003966 Eh
Zero-point correction 0.165423 Eh
Thermal correction to Energy 0.173255 Eh
Thermal correction to Enthalpy 0.174200 Eh
Thermal correction to Gibbs Free Energy 0.133143 Eh
Sum of electronic and zero-point Energies -386.288581 Eh
Sum of electronic and thermal Energies -386.280749 Eh
Sum of electronic and thermal Enthalpies -386.279804 Eh
Sum of electronic and thermal Free Energies -386.320861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0007 0.0007

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4776 -55.5259 -60.4874 0.0000 0.0000 0.0000

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