GENERAL INFO

Title: 000072369
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 30 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: -1004.47600007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0195 -0.8947 -3.7390 4.3427

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.5671 -133.8919 -144.7032 -0.6291 17.1135 0.2194

JOB |

Energies

Energy Value Units
SCF Done: -1004.47600606 Eh
Zero-point correction 0.464200 Eh
Thermal correction to Energy 0.484793 Eh
Thermal correction to Enthalpy 0.485737 Eh
Thermal correction to Gibbs Free Energy 0.418399 Eh
Sum of electronic and zero-point Energies -1004.011806 Eh
Sum of electronic and thermal Energies -1003.991213 Eh
Sum of electronic and thermal Enthalpies -1003.990269 Eh
Sum of electronic and thermal Free Energies -1004.057607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0044 0.8376 -3.7601 4.3426

Quadrupole moment

XX YY ZZ XY XZ YZ
-174.4975 -133.9135 -145.0124 -1.0943 -17.4355 -0.4603

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