GENERAL INFO

Title: 000193361
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -425.769329920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5671 -0.1154 0.0004 0.5787

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4270 -58.3455 -69.9264 -0.8426 0.0007 -0.0004

JOB |

Energies

Energy Value Units
SCF Done: -425.769338435 Eh
Zero-point correction 0.193591 Eh
Thermal correction to Energy 0.203085 Eh
Thermal correction to Enthalpy 0.204030 Eh
Thermal correction to Gibbs Free Energy 0.158578 Eh
Sum of electronic and zero-point Energies -425.575747 Eh
Sum of electronic and thermal Energies -425.566253 Eh
Sum of electronic and thermal Enthalpies -425.565309 Eh
Sum of electronic and thermal Free Energies -425.610760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5696 -0.1016 0.0004 0.5786

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.4912 -58.3888 -69.9269 -0.8774 0.0006 -0.0003

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