GENERAL INFO

Title: 000132009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74918
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: -1081.74586961 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2229 0.3293 -1.8618 1.9038

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3271 -143.6641 -149.7401 11.3666 5.1363 -4.2205

JOB |

Energies

Energy Value Units
SCF Done: -1081.74586936 Eh
Zero-point correction 0.493332 Eh
Thermal correction to Energy 0.517917 Eh
Thermal correction to Enthalpy 0.518861 Eh
Thermal correction to Gibbs Free Energy 0.442442 Eh
Sum of electronic and zero-point Energies -1081.252537 Eh
Sum of electronic and thermal Energies -1081.227952 Eh
Sum of electronic and thermal Enthalpies -1081.227008 Eh
Sum of electronic and thermal Free Energies -1081.303428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1564 0.3251 1.8692 1.9037

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.9619 -143.7216 -150.2026 -11.1930 5.2027 4.5977

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