GENERAL INFO

Title: 000144035
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77503
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: -386.426489930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3278 0.0001 0.2106 0.3896

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6107 -56.9437 -58.6090 -0.0002 0.8403 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -386.426495157 Eh
Zero-point correction 0.164675 Eh
Thermal correction to Energy 0.172165 Eh
Thermal correction to Enthalpy 0.173109 Eh
Thermal correction to Gibbs Free Energy 0.132796 Eh
Sum of electronic and zero-point Energies -386.261820 Eh
Sum of electronic and thermal Energies -386.254331 Eh
Sum of electronic and thermal Enthalpies -386.253386 Eh
Sum of electronic and thermal Free Energies -386.293700 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3297 0.0000 0.2075 0.3896

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6216 -56.9436 -58.5932 0.0000 -0.8567 0.0000

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