GENERAL INFO

Title: 000287421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192356
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14
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: -426.935650459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3424 -0.0679 0.0675 0.3555

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0938 -64.5250 -65.8563 1.4725 -2.2417 3.2189

JOB |

Energies

Energy Value Units
SCF Done: -426.935655541 Eh
Zero-point correction 0.215056 Eh
Thermal correction to Energy 0.225681 Eh
Thermal correction to Enthalpy 0.226625 Eh
Thermal correction to Gibbs Free Energy 0.177185 Eh
Sum of electronic and zero-point Energies -426.720599 Eh
Sum of electronic and thermal Energies -426.709975 Eh
Sum of electronic and thermal Enthalpies -426.709030 Eh
Sum of electronic and thermal Free Energies -426.758470 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3440 0.0639 0.0638 0.3557

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2534 -64.6123 -65.6960 1.5451 2.2759 -3.2011

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