GENERAL INFO

Title: 000015518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11741
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: -426.987393347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4018 -0.1506 0.0026 0.4291

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4065 -61.9519 -68.9890 0.1849 -0.5112 0.0516

JOB |

Energies

Energy Value Units
SCF Done: -426.987397015 Eh
Zero-point correction 0.215456 Eh
Thermal correction to Energy 0.225342 Eh
Thermal correction to Enthalpy 0.226287 Eh
Thermal correction to Gibbs Free Energy 0.180456 Eh
Sum of electronic and zero-point Energies -426.771941 Eh
Sum of electronic and thermal Energies -426.762055 Eh
Sum of electronic and thermal Enthalpies -426.761111 Eh
Sum of electronic and thermal Free Energies -426.806941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4054 0.1411 -0.0043 0.4293

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.4126 -61.9661 -68.9831 -0.1647 0.5504 0.0862

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