GENERAL INFO

Title: 000275617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173590
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12
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: -387.691183563 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0327 0.2576 0.1903 0.3219

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4264 -59.4661 -59.1225 -0.2922 -1.1982 -4.8725

JOB |

Energies

Energy Value Units
SCF Done: -387.691173805 Eh
Zero-point correction 0.186110 Eh
Thermal correction to Energy 0.195904 Eh
Thermal correction to Enthalpy 0.196849 Eh
Thermal correction to Gibbs Free Energy 0.150231 Eh
Sum of electronic and zero-point Energies -387.505064 Eh
Sum of electronic and thermal Energies -387.495269 Eh
Sum of electronic and thermal Enthalpies -387.494325 Eh
Sum of electronic and thermal Free Energies -387.540943 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0413 0.2344 0.2169 0.3220

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4197 -58.4414 -60.1780 -0.0907 -1.0291 -4.8434

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