GENERAL INFO

Title: 000191407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 32 O 4
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: -1118.86376459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6151 2.6544 1.4868 3.4445

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.4396 -154.0817 -151.3165 -3.1757 19.8488 -2.7911

JOB |

Energies

Energy Value Units
SCF Done: -1118.86363671 Eh
Zero-point correction 0.492106 Eh
Thermal correction to Energy 0.516939 Eh
Thermal correction to Enthalpy 0.517883 Eh
Thermal correction to Gibbs Free Energy 0.439927 Eh
Sum of electronic and zero-point Energies -1118.371531 Eh
Sum of electronic and thermal Energies -1118.346698 Eh
Sum of electronic and thermal Enthalpies -1118.345754 Eh
Sum of electronic and thermal Free Energies -1118.423709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5598 2.4989 1.7858 3.4448

Quadrupole moment

XX YY ZZ XY XZ YZ
-179.8588 -153.5570 -151.2832 -5.4445 19.0456 -2.8518

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