GENERAL INFO

Title: 000013030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10335
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: -387.705601325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8135 0.2178 -0.2441 0.8768

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6826 -57.8454 -61.9569 0.8910 0.1249 -4.8074

JOB |

Energies

Energy Value Units
SCF Done: -387.705616076 Eh
Zero-point correction 0.186430 Eh
Thermal correction to Energy 0.196182 Eh
Thermal correction to Enthalpy 0.197126 Eh
Thermal correction to Gibbs Free Energy 0.151286 Eh
Sum of electronic and zero-point Energies -387.519186 Eh
Sum of electronic and thermal Energies -387.509435 Eh
Sum of electronic and thermal Enthalpies -387.508490 Eh
Sum of electronic and thermal Free Energies -387.554330 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8295 0.2751 0.0634 0.8762

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.7991 -54.8452 -65.0483 -0.4671 0.6001 -1.0360

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