GENERAL INFO

Title: 000188189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -775.481643847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7177 -0.1857 0.0448 0.7427

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2150 -112.9220 -124.5832 1.3851 -0.2127 2.9460

JOB |

Energies

Energy Value Units
SCF Done: -775.481661652 Eh
Zero-point correction 0.383099 Eh
Thermal correction to Energy 0.400198 Eh
Thermal correction to Enthalpy 0.401142 Eh
Thermal correction to Gibbs Free Energy 0.340115 Eh
Sum of electronic and zero-point Energies -775.098563 Eh
Sum of electronic and thermal Energies -775.081464 Eh
Sum of electronic and thermal Enthalpies -775.080520 Eh
Sum of electronic and thermal Free Energies -775.141546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7147 0.1981 -0.0401 0.7428

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3528 -113.0127 -124.5383 -1.4172 0.2098 3.0222

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