GENERAL INFO

Title: 000101996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 32 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: -1043.74809890 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7054 0.2647 1.1838 1.4032

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.2056 -140.2123 -145.1477 -10.2371 -21.6521 -5.2478

JOB |

Energies

Energy Value Units
SCF Done: -1043.74809182 Eh
Zero-point correction 0.489722 Eh
Thermal correction to Energy 0.512304 Eh
Thermal correction to Enthalpy 0.513248 Eh
Thermal correction to Gibbs Free Energy 0.439135 Eh
Sum of electronic and zero-point Energies -1043.258370 Eh
Sum of electronic and thermal Energies -1043.235788 Eh
Sum of electronic and thermal Enthalpies -1043.234843 Eh
Sum of electronic and thermal Free Energies -1043.308957 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6742 -0.2338 -1.2080 1.4030

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.2604 -139.7060 -146.6699 8.9088 23.1064 -5.0374

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