GENERAL INFO

Title: 000109265
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85460
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 O 4
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: -922.639103873 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2972 0.5662 -2.4810 2.5621

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0230 -106.6616 -121.8136 5.1429 -12.8540 4.4748

JOB |

Energies

Energy Value Units
SCF Done: -922.639088995 Eh
Zero-point correction 0.347274 Eh
Thermal correction to Energy 0.368344 Eh
Thermal correction to Enthalpy 0.369289 Eh
Thermal correction to Gibbs Free Energy 0.294506 Eh
Sum of electronic and zero-point Energies -922.291815 Eh
Sum of electronic and thermal Energies -922.270745 Eh
Sum of electronic and thermal Enthalpies -922.269800 Eh
Sum of electronic and thermal Free Energies -922.344583 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3403 -0.7857 -2.4149 2.5622

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5603 -106.9689 -121.9837 6.0755 12.9509 -5.3163

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