GENERAL INFO

Title: 000144070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77485
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: -386.414096243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6478 0.0000 0.0000 0.6478

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4261 -56.9158 -56.7084 -0.0001 0.0001 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -386.414096246 Eh
Zero-point correction 0.166347 Eh
Thermal correction to Energy 0.172723 Eh
Thermal correction to Enthalpy 0.173667 Eh
Thermal correction to Gibbs Free Energy 0.135821 Eh
Sum of electronic and zero-point Energies -386.247749 Eh
Sum of electronic and thermal Energies -386.241373 Eh
Sum of electronic and thermal Enthalpies -386.240429 Eh
Sum of electronic and thermal Free Energies -386.278275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6478 0.0000 0.0000 0.6478

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3845 -56.9158 -56.7084 0.0001 -0.0001 0.0000

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