GENERAL INFO

Title: 000251405
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155089
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H32O3
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: -1081.80023029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7527 1.8062 -1.5695 2.5085

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.7795 -147.5415 -151.4186 8.5310 -29.6273 2.0485

JOB |

Energies

Energy Value Units
SCF Done: -1081.80022145 Eh
Zero-point correction 0.497452 Eh
Thermal correction to Energy 0.520433 Eh
Thermal correction to Enthalpy 0.521377 Eh
Thermal correction to Gibbs Free Energy 0.447205 Eh
Sum of electronic and zero-point Energies -1081.302770 Eh
Sum of electronic and thermal Energies -1081.279788 Eh
Sum of electronic and thermal Enthalpies -1081.278844 Eh
Sum of electronic and thermal Free Energies -1081.353016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7405 -1.8384 -1.5376 2.5084

Quadrupole moment

XX YY ZZ XY XZ YZ
-223.4304 -147.7140 -151.6246 9.2851 29.7982 -2.2560

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