GENERAL INFO

Title: 000219440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128899
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H36O
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: -895.819916181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6372 0.2402 1.4417 1.5945

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2829 -132.9453 -135.0128 0.1342 -9.5214 -5.9689

JOB |

Energies

Energy Value Units
SCF Done: -895.819889515 Eh
Zero-point correction 0.520196 Eh
Thermal correction to Energy 0.546829 Eh
Thermal correction to Enthalpy 0.547773 Eh
Thermal correction to Gibbs Free Energy 0.457676 Eh
Sum of electronic and zero-point Energies -895.299693 Eh
Sum of electronic and thermal Energies -895.273061 Eh
Sum of electronic and thermal Enthalpies -895.272117 Eh
Sum of electronic and thermal Free Energies -895.362213 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6286 -0.2138 1.4497 1.5945

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6117 -132.6898 -135.3885 0.1132 10.0437 6.0234

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