GENERAL INFO

Title: 000203441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120794
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: -1081.76883419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5783 -0.8208 0.9380 2.0112

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.0305 -142.4441 -153.9513 5.1036 -20.1244 3.0138

JOB |

Energies

Energy Value Units
SCF Done: -1081.76884595 Eh
Zero-point correction 0.493204 Eh
Thermal correction to Energy 0.517896 Eh
Thermal correction to Enthalpy 0.518840 Eh
Thermal correction to Gibbs Free Energy 0.441470 Eh
Sum of electronic and zero-point Energies -1081.275642 Eh
Sum of electronic and thermal Energies -1081.250950 Eh
Sum of electronic and thermal Enthalpies -1081.250006 Eh
Sum of electronic and thermal Free Energies -1081.327376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5675 0.8459 0.9335 2.0110

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.2004 -142.6148 -153.8601 6.2817 20.0090 -3.3183

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