GENERAL INFO

Title: 000138886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24
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: -737.408927793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0043 -0.8148 -0.0017 0.8148

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0554 -111.2248 -111.8080 -0.0264 -2.0519 0.0170

JOB |

Energies

Energy Value Units
SCF Done: -737.408987227 Eh
Zero-point correction 0.369924 Eh
Thermal correction to Energy 0.389858 Eh
Thermal correction to Enthalpy 0.390802 Eh
Thermal correction to Gibbs Free Energy 0.322225 Eh
Sum of electronic and zero-point Energies -737.039063 Eh
Sum of electronic and thermal Energies -737.019130 Eh
Sum of electronic and thermal Enthalpies -737.018185 Eh
Sum of electronic and thermal Free Energies -737.086762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0010 -0.8149 0.0000 0.8149

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9430 -111.2249 -111.9174 -0.0064 -1.9469 0.0020

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