GENERAL INFO

Title: 000140681
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72512
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 8
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: -309.058968782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0963 -43.9781 -47.9557 0.0000 -2.6113 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -309.058976163 Eh
Zero-point correction 0.129413 Eh
Thermal correction to Energy 0.135445 Eh
Thermal correction to Enthalpy 0.136390 Eh
Thermal correction to Gibbs Free Energy 0.099739 Eh
Sum of electronic and zero-point Energies -308.929563 Eh
Sum of electronic and thermal Energies -308.923531 Eh
Sum of electronic and thermal Enthalpies -308.922587 Eh
Sum of electronic and thermal Free Energies -308.959237 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.0424 -43.9781 -48.0096 0.0000 -2.6020 0.0001

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