GENERAL INFO

Title: 000091976
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 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: -310.419596967 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7728 0.0000 0.0008 0.7728

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.6735 -44.0208 -52.3853 -0.0001 0.0016 -0.0005

JOB |

Energies

Energy Value Units
SCF Done: -310.419596968 Eh
Zero-point correction 0.153206 Eh
Thermal correction to Energy 0.160898 Eh
Thermal correction to Enthalpy 0.161842 Eh
Thermal correction to Gibbs Free Energy 0.121544 Eh
Sum of electronic and zero-point Energies -310.266391 Eh
Sum of electronic and thermal Energies -310.258699 Eh
Sum of electronic and thermal Enthalpies -310.257755 Eh
Sum of electronic and thermal Free Energies -310.298053 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7728 0.0000 0.0008 0.7728

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.8289 -44.0208 -52.3853 -0.0001 -0.0013 0.0005

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