GENERAL INFO

Title: 000145625
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79212
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: -386.430766534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0731 0.0000 -0.0001 1.0731

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3254 -54.1614 -63.6600 0.0000 -0.0003 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -386.430766535 Eh
Zero-point correction 0.163190 Eh
Thermal correction to Energy 0.170960 Eh
Thermal correction to Enthalpy 0.171904 Eh
Thermal correction to Gibbs Free Energy 0.131124 Eh
Sum of electronic and zero-point Energies -386.267576 Eh
Sum of electronic and thermal Energies -386.259806 Eh
Sum of electronic and thermal Enthalpies -386.258862 Eh
Sum of electronic and thermal Free Energies -386.299643 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0731 0.0000 -0.0001 1.0731

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.3648 -54.1614 -63.6600 0.0000 0.0004 -0.0003

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