GENERAL INFO

Title: 000006492
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3602
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: -387.659915276 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2735 -0.1898 -0.1340 0.3589

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3390 -56.4483 -60.6706 0.6567 -2.3350 0.0282

JOB |

Energies

Energy Value Units
SCF Done: -387.659904843 Eh
Zero-point correction 0.189631 Eh
Thermal correction to Energy 0.196907 Eh
Thermal correction to Enthalpy 0.197851 Eh
Thermal correction to Gibbs Free Energy 0.158177 Eh
Sum of electronic and zero-point Energies -387.470273 Eh
Sum of electronic and thermal Energies -387.462998 Eh
Sum of electronic and thermal Enthalpies -387.462054 Eh
Sum of electronic and thermal Free Energies -387.501728 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2746 -0.1842 -0.1394 0.3589

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2170 -56.4832 -60.7639 0.7250 -2.3222 0.0857

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