GENERAL INFO

Title: 000138433
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72125
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: -386.370382396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.0050 0.0050

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1206 -55.8494 -63.3139 -2.1889 -0.0003 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -386.370382305 Eh
Zero-point correction 0.158215 Eh
Thermal correction to Energy 0.170090 Eh
Thermal correction to Enthalpy 0.171035 Eh
Thermal correction to Gibbs Free Energy 0.118373 Eh
Sum of electronic and zero-point Energies -386.212168 Eh
Sum of electronic and thermal Energies -386.200292 Eh
Sum of electronic and thermal Enthalpies -386.199348 Eh
Sum of electronic and thermal Free Energies -386.252009 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0050 0.0050

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.1237 -55.8464 -63.3140 2.1991 -0.0003 0.0001

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