GENERAL INFO

Title: 000219833
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128589
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: -970.964183584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0072 -0.7100 -0.7213 2.2479

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.7229 -144.9382 -142.2125 -13.0609 -3.6662 -4.0244

JOB |

Energies

Energy Value Units
SCF Done: -970.964197578 Eh
Zero-point correction 0.531494 Eh
Thermal correction to Energy 0.554549 Eh
Thermal correction to Enthalpy 0.555494 Eh
Thermal correction to Gibbs Free Energy 0.482312 Eh
Sum of electronic and zero-point Energies -970.432704 Eh
Sum of electronic and thermal Energies -970.409648 Eh
Sum of electronic and thermal Enthalpies -970.408704 Eh
Sum of electronic and thermal Free Energies -970.481886 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0158 0.6995 0.7076 2.2480

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3344 -145.3720 -142.0586 13.3501 3.3959 -3.9956

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