GENERAL INFO

Title: 000129920
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 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: -923.743964624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5215 -2.6173 -0.5085 3.0698

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9292 -105.0867 -125.8467 -0.0535 -8.6957 6.0845

JOB |

Energies

Energy Value Units
SCF Done: -923.743938077 Eh
Zero-point correction 0.370615 Eh
Thermal correction to Energy 0.392619 Eh
Thermal correction to Enthalpy 0.393563 Eh
Thermal correction to Gibbs Free Energy 0.317674 Eh
Sum of electronic and zero-point Energies -923.373323 Eh
Sum of electronic and thermal Energies -923.351319 Eh
Sum of electronic and thermal Enthalpies -923.350375 Eh
Sum of electronic and thermal Free Energies -923.426264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3716 -2.7289 -0.3060 3.0695

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0546 -103.9201 -127.1064 -0.4566 -8.0605 4.0383

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