GENERAL INFO

Title: 000180382
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109539
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 O 1
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: -891.030708789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1795 0.6754 1.0591 1.2689

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.7217 -132.8451 -132.0687 -0.5792 0.5124 -0.4676

JOB |

Energies

Energy Value Units
SCF Done: -891.030680372 Eh
Zero-point correction 0.432789 Eh
Thermal correction to Energy 0.455732 Eh
Thermal correction to Enthalpy 0.456676 Eh
Thermal correction to Gibbs Free Energy 0.375271 Eh
Sum of electronic and zero-point Energies -890.597892 Eh
Sum of electronic and thermal Energies -890.574949 Eh
Sum of electronic and thermal Enthalpies -890.574005 Eh
Sum of electronic and thermal Free Energies -890.655410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1816 0.3439 -1.2078 1.2688

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6045 -132.5244 -132.5167 0.6198 0.0223 0.5571

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