GENERAL INFO

Title: 000144558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77111
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: -426.901501641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0074 -0.0048 0.0468 0.0476

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8943 -64.9085 -67.5985 -0.3825 -0.9763 -0.8983

JOB |

Energies

Energy Value Units
SCF Done: -426.901498444 Eh
Zero-point correction 0.216340 Eh
Thermal correction to Energy 0.225790 Eh
Thermal correction to Enthalpy 0.226734 Eh
Thermal correction to Gibbs Free Energy 0.182302 Eh
Sum of electronic and zero-point Energies -426.685158 Eh
Sum of electronic and thermal Energies -426.675708 Eh
Sum of electronic and thermal Enthalpies -426.674764 Eh
Sum of electronic and thermal Free Energies -426.719196 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0078 -0.0063 0.0465 0.0475

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.8722 -64.8542 -67.6757 -0.3447 -0.9786 -0.8163

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