GENERAL INFO

Title: 000242469
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146012
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H32O
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: -893.381790275 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0235 -0.2504 -0.0791 2.0404

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8070 -133.1282 -129.9897 -2.6986 -2.3309 6.5444

JOB |

Energies

Energy Value Units
SCF Done: -893.381779785 Eh
Zero-point correction 0.473502 Eh
Thermal correction to Energy 0.499287 Eh
Thermal correction to Enthalpy 0.500231 Eh
Thermal correction to Gibbs Free Energy 0.410882 Eh
Sum of electronic and zero-point Energies -892.908278 Eh
Sum of electronic and thermal Energies -892.882493 Eh
Sum of electronic and thermal Enthalpies -892.881549 Eh
Sum of electronic and thermal Free Energies -892.970897 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0302 0.1915 0.0733 2.0405

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0240 -132.8781 -130.4324 3.5569 2.4147 6.5706

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