GENERAL INFO

Title: 000140431
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72717
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: -386.470584758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2768 0.4604 0.0624 0.5408

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9000 -53.7851 -63.2249 0.5719 -0.1267 0.0440

JOB |

Energies

Energy Value Units
SCF Done: -386.470587875 Eh
Zero-point correction 0.162384 Eh
Thermal correction to Energy 0.172778 Eh
Thermal correction to Enthalpy 0.173722 Eh
Thermal correction to Gibbs Free Energy 0.124572 Eh
Sum of electronic and zero-point Energies -386.308204 Eh
Sum of electronic and thermal Energies -386.297810 Eh
Sum of electronic and thermal Enthalpies -386.296866 Eh
Sum of electronic and thermal Free Energies -386.346016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2684 -0.4653 0.0627 0.5408

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9234 -53.8076 -63.2245 0.7381 0.1408 -0.0501

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