GENERAL INFO

Title: 000070635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46914
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 14
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: -426.986542387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0581 0.0000 0.0502 0.0768

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3403 -62.7120 -69.0187 0.0003 -0.3845 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -426.986542135 Eh
Zero-point correction 0.216062 Eh
Thermal correction to Energy 0.226370 Eh
Thermal correction to Enthalpy 0.227314 Eh
Thermal correction to Gibbs Free Energy 0.180947 Eh
Sum of electronic and zero-point Energies -426.770480 Eh
Sum of electronic and thermal Energies -426.760172 Eh
Sum of electronic and thermal Enthalpies -426.759228 Eh
Sum of electronic and thermal Free Energies -426.805595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0582 0.0000 -0.0501 0.0768

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3446 -62.7120 -69.0172 -0.0002 0.3989 0.0000

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