GENERAL INFO

Title: 000259276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16
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: -580.256643114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5404 -0.1847 0.0317 0.5719

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3631 -83.5893 -89.6554 -0.2210 -1.8975 6.5604

JOB |

Energies

Energy Value Units
SCF Done: -580.256603537 Eh
Zero-point correction 0.256796 Eh
Thermal correction to Energy 0.271014 Eh
Thermal correction to Enthalpy 0.271959 Eh
Thermal correction to Gibbs Free Energy 0.213779 Eh
Sum of electronic and zero-point Energies -579.999808 Eh
Sum of electronic and thermal Energies -579.985589 Eh
Sum of electronic and thermal Enthalpies -579.984645 Eh
Sum of electronic and thermal Free Energies -580.042825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5646 -0.0862 0.0314 0.5720

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2940 -84.6715 -87.6963 -2.4519 -4.0829 -6.3959

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