GENERAL INFO

Title: 000270342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26
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: -776.679565889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2259 -115.3646 -121.5777 0.0000 -0.9330 0.0000

JOB |

Energies

Energy Value Units
SCF Done: -776.679564566 Eh
Zero-point correction 0.408745 Eh
Thermal correction to Energy 0.425246 Eh
Thermal correction to Enthalpy 0.426190 Eh
Thermal correction to Gibbs Free Energy 0.365943 Eh
Sum of electronic and zero-point Energies -776.270820 Eh
Sum of electronic and thermal Energies -776.254319 Eh
Sum of electronic and thermal Enthalpies -776.253375 Eh
Sum of electronic and thermal Free Energies -776.313621 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2193 -115.3645 -121.5842 0.0000 0.9140 0.0000

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