GENERAL INFO

Title: 000246883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151369
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: -893.418718013 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2047 0.5847 2.1327 3.1226

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6090 -131.5732 -136.2090 -5.2498 -11.7641 1.1890

JOB |

Energies

Energy Value Units
SCF Done: -893.418749751 Eh
Zero-point correction 0.480746 Eh
Thermal correction to Energy 0.502035 Eh
Thermal correction to Enthalpy 0.502979 Eh
Thermal correction to Gibbs Free Energy 0.432752 Eh
Sum of electronic and zero-point Energies -892.938004 Eh
Sum of electronic and thermal Energies -892.916715 Eh
Sum of electronic and thermal Enthalpies -892.915770 Eh
Sum of electronic and thermal Free Energies -892.985998 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1799 -0.6420 -2.1415 3.1225

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.1197 -131.6780 -136.3615 5.7002 11.7346 0.9353

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