GENERAL INFO

Title: 000259697
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160069
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H36O2
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: -970.954102730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8201 -0.2404 -0.8586 1.2114

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1830 -144.1563 -142.9815 -8.5373 9.6604 3.5611

JOB |

Energies

Energy Value Units
SCF Done: -970.954123769 Eh
Zero-point correction 0.530453 Eh
Thermal correction to Energy 0.553768 Eh
Thermal correction to Enthalpy 0.554712 Eh
Thermal correction to Gibbs Free Energy 0.480772 Eh
Sum of electronic and zero-point Energies -970.423671 Eh
Sum of electronic and thermal Energies -970.400356 Eh
Sum of electronic and thermal Enthalpies -970.399412 Eh
Sum of electronic and thermal Free Energies -970.473351 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8254 -0.2781 -0.8419 1.2114

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1640 -143.9137 -143.2616 -7.9428 10.1065 3.6175

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