GENERAL INFO

Title: 000016265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10871
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: -387.705751777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1722 0.1999 0.0597 0.2705

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.5187 -54.5791 -65.5393 -1.5346 -0.0943 0.8062

JOB |

Energies

Energy Value Units
SCF Done: -387.705724523 Eh
Zero-point correction 0.185374 Eh
Thermal correction to Energy 0.195777 Eh
Thermal correction to Enthalpy 0.196722 Eh
Thermal correction to Gibbs Free Energy 0.148474 Eh
Sum of electronic and zero-point Energies -387.520351 Eh
Sum of electronic and thermal Energies -387.509947 Eh
Sum of electronic and thermal Enthalpies -387.509003 Eh
Sum of electronic and thermal Free Energies -387.557251 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1550 0.2167 0.0477 0.2707

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3077 -54.7488 -65.5747 -1.4370 0.4817 -0.1858

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