GENERAL INFO

Title: 000122491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/91917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 16
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: -428.087274383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0706 0.3260 -0.1076 1.1243

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8296 -62.6904 -71.7436 2.3028 0.4225 -2.5395

JOB |

Energies

Energy Value Units
SCF Done: -428.087281499 Eh
Zero-point correction 0.232454 Eh
Thermal correction to Energy 0.245733 Eh
Thermal correction to Enthalpy 0.246677 Eh
Thermal correction to Gibbs Free Energy 0.191331 Eh
Sum of electronic and zero-point Energies -427.854827 Eh
Sum of electronic and thermal Energies -427.841548 Eh
Sum of electronic and thermal Enthalpies -427.840604 Eh
Sum of electronic and thermal Free Energies -427.895950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0564 -0.3738 -0.0867 1.1239

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7767 -62.7172 -71.8822 2.3629 -0.3147 2.3418

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