GENERAL INFO

Title: 000084397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -504.217941749 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6909 -0.1524 0.0615 0.7102

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9543 -72.8668 -82.4556 -3.5964 0.8331 2.5294

JOB |

Energies

Energy Value Units
SCF Done: -504.217925631 Eh
Zero-point correction 0.247749 Eh
Thermal correction to Energy 0.261398 Eh
Thermal correction to Enthalpy 0.262342 Eh
Thermal correction to Gibbs Free Energy 0.204787 Eh
Sum of electronic and zero-point Energies -503.970177 Eh
Sum of electronic and thermal Energies -503.956527 Eh
Sum of electronic and thermal Enthalpies -503.955583 Eh
Sum of electronic and thermal Free Energies -504.013138 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6865 -0.1705 -0.0642 0.7103

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.4688 -72.6407 -82.4658 3.7214 0.9390 -2.4610

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