GENERAL INFO

Title: 000236326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136497
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: -1156.90513921 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8892 1.9769 3.6465 5.6860

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1380 -152.2816 -167.8446 0.3857 5.0565 -9.2582

JOB |

Energies

Energy Value Units
SCF Done: -1156.90506881 Eh
Zero-point correction 0.498016 Eh
Thermal correction to Energy 0.522689 Eh
Thermal correction to Enthalpy 0.523633 Eh
Thermal correction to Gibbs Free Energy 0.443881 Eh
Sum of electronic and zero-point Energies -1156.407053 Eh
Sum of electronic and thermal Energies -1156.382380 Eh
Sum of electronic and thermal Enthalpies -1156.381436 Eh
Sum of electronic and thermal Free Energies -1156.461188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8669 2.8572 3.0353 5.6860

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.0993 -157.1847 -162.7371 2.3231 4.7840 -11.7653

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