GENERAL INFO

Title: 000188474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 O 2
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: -926.903267068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5424 -0.4067 3.0328 3.1077

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0753 -132.2283 -120.9108 -0.5435 -0.3285 -10.2561

JOB |

Energies

Energy Value Units
SCF Done: -926.903285519 Eh
Zero-point correction 0.407476 Eh
Thermal correction to Energy 0.430539 Eh
Thermal correction to Enthalpy 0.431483 Eh
Thermal correction to Gibbs Free Energy 0.353422 Eh
Sum of electronic and zero-point Energies -926.495809 Eh
Sum of electronic and thermal Energies -926.472746 Eh
Sum of electronic and thermal Enthalpies -926.471802 Eh
Sum of electronic and thermal Free Energies -926.549863 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5442 -0.5349 -3.0124 3.1075

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1296 -131.2724 -122.2267 0.4986 -0.1343 10.8775

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