GENERAL INFO

Title: 000005995
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3935
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 32 O 3
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: -1081.79064290 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8710 0.3035 -3.8334 5.4563

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.3125 -143.2265 -157.2432 -7.7825 -4.9895 1.0763

JOB |

Energies

Energy Value Units
SCF Done: -1081.79069176 Eh
Zero-point correction 0.494558 Eh
Thermal correction to Energy 0.518446 Eh
Thermal correction to Enthalpy 0.519390 Eh
Thermal correction to Gibbs Free Energy 0.441576 Eh
Sum of electronic and zero-point Energies -1081.296134 Eh
Sum of electronic and thermal Energies -1081.272246 Eh
Sum of electronic and thermal Enthalpies -1081.271301 Eh
Sum of electronic and thermal Free Energies -1081.349116 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8696 0.1644 3.8435 5.4565

Quadrupole moment

XX YY ZZ XY XZ YZ
-200.0963 -143.2360 -157.4539 8.4875 4.5576 -0.4981

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