GENERAL INFO

Title: 000151084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 O 3
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: -1003.27411006 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9421 -0.1646 3.6273 4.6734

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.0938 -130.3177 -144.2430 -0.0556 1.4712 0.7761

JOB |

Energies

Energy Value Units
SCF Done: -1003.27410441 Eh
Zero-point correction 0.439074 Eh
Thermal correction to Energy 0.460716 Eh
Thermal correction to Enthalpy 0.461660 Eh
Thermal correction to Gibbs Free Energy 0.389224 Eh
Sum of electronic and zero-point Energies -1002.835030 Eh
Sum of electronic and thermal Energies -1002.813389 Eh
Sum of electronic and thermal Enthalpies -1002.812445 Eh
Sum of electronic and thermal Free Energies -1002.884881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9158 0.1729 3.6486 4.6737

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.3977 -130.2797 -144.4034 0.4954 2.0630 -0.3063

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