GENERAL INFO

Title: 000157992
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94814
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: -1003.24656803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0748 -0.0163 -3.1061 3.1070

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0017 -133.2117 -140.1080 2.8762 10.9796 -2.0790

JOB |

Energies

Energy Value Units
SCF Done: -1003.24670179 Eh
Zero-point correction 0.436481 Eh
Thermal correction to Energy 0.458695 Eh
Thermal correction to Enthalpy 0.459640 Eh
Thermal correction to Gibbs Free Energy 0.387370 Eh
Sum of electronic and zero-point Energies -1002.810221 Eh
Sum of electronic and thermal Energies -1002.788006 Eh
Sum of electronic and thermal Enthalpies -1002.787062 Eh
Sum of electronic and thermal Free Energies -1002.859332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0747 0.2132 3.0982 3.1064

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.0497 -133.4328 -139.9964 -3.0875 -10.7230 -2.4181

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