GENERAL INFO

Title: 000184179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112857
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: -1003.24662327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3489 -1.9314 0.5795 3.0957

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9968 -142.5073 -142.1974 3.7320 -1.4213 0.1948

JOB |

Energies

Energy Value Units
SCF Done: -1003.24656059 Eh
Zero-point correction 0.434569 Eh
Thermal correction to Energy 0.457930 Eh
Thermal correction to Enthalpy 0.458874 Eh
Thermal correction to Gibbs Free Energy 0.385512 Eh
Sum of electronic and zero-point Energies -1002.811992 Eh
Sum of electronic and thermal Energies -1002.788630 Eh
Sum of electronic and thermal Enthalpies -1002.787686 Eh
Sum of electronic and thermal Free Energies -1002.861049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3380 -1.9640 -0.5098 3.0958

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0211 -142.5231 -142.1617 -3.7368 -1.0674 -0.1377

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