GENERAL INFO

Title: 000246641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151629
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H32O4
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: -1156.91186598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2398 2.6981 3.7597 4.7908

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7086 -160.4782 -176.3234 -3.7685 9.2243 -1.1400

JOB |

Energies

Energy Value Units
SCF Done: -1156.91159244 Eh
Zero-point correction 0.493576 Eh
Thermal correction to Energy 0.519923 Eh
Thermal correction to Enthalpy 0.520867 Eh
Thermal correction to Gibbs Free Energy 0.438359 Eh
Sum of electronic and zero-point Energies -1156.418016 Eh
Sum of electronic and thermal Energies -1156.391670 Eh
Sum of electronic and thermal Enthalpies -1156.390725 Eh
Sum of electronic and thermal Free Energies -1156.473234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5925 -2.9044 3.4612 4.7908

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5762 -161.0165 -175.4927 0.3383 -9.9104 1.3477

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