GENERAL INFO

Title: 000141510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73302
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: -386.449810076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2299 -0.1444 0.3239 0.4226

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7827 -59.1730 -56.2297 1.1301 -0.5936 3.6296

JOB |

Energies

Energy Value Units
SCF Done: -386.449779167 Eh
Zero-point correction 0.163535 Eh
Thermal correction to Energy 0.172313 Eh
Thermal correction to Enthalpy 0.173257 Eh
Thermal correction to Gibbs Free Energy 0.129029 Eh
Sum of electronic and zero-point Energies -386.286244 Eh
Sum of electronic and thermal Energies -386.277466 Eh
Sum of electronic and thermal Enthalpies -386.276522 Eh
Sum of electronic and thermal Free Energies -386.320751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2106 -0.2708 0.2469 0.4227

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.7451 -54.1196 -61.3121 -0.0190 1.2326 1.5058

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