GENERAL INFO

Title: 000103080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83842
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: -386.420082921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7342 -0.0850 0.0174 0.7393

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.4753 -54.0196 -60.5019 1.7405 -0.2638 -1.1116

JOB |

Energies

Energy Value Units
SCF Done: -386.420105256 Eh
Zero-point correction 0.162223 Eh
Thermal correction to Energy 0.171417 Eh
Thermal correction to Enthalpy 0.172361 Eh
Thermal correction to Gibbs Free Energy 0.127409 Eh
Sum of electronic and zero-point Energies -386.257882 Eh
Sum of electronic and thermal Energies -386.248688 Eh
Sum of electronic and thermal Enthalpies -386.247744 Eh
Sum of electronic and thermal Free Energies -386.292696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7156 0.1867 0.0064 0.7396

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.9919 -54.3427 -60.6883 -1.8149 0.0030 0.0315

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