GENERAL INFO

Title: 000143960
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77548
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12
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: -387.680304094 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
-53.9989 -55.2676 -65.8747 1.6263 0.0005 0.0003

JOB |

Energies

Energy Value Units
SCF Done: -387.680309052 Eh
Zero-point correction 0.185307 Eh
Thermal correction to Energy 0.195114 Eh
Thermal correction to Enthalpy 0.196058 Eh
Thermal correction to Gibbs Free Energy 0.151186 Eh
Sum of electronic and zero-point Energies -387.495002 Eh
Sum of electronic and thermal Energies -387.485196 Eh
Sum of electronic and thermal Enthalpies -387.484251 Eh
Sum of electronic and thermal Free Energies -387.529123 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
-53.9324 -55.3342 -65.8746 -1.5989 0.0005 -0.0003

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