GENERAL INFO

Title: 000047945
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -885.716392130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9444 1.5126 1.0596 4.3553

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.5681 -117.8063 -121.4482 -0.3384 5.8021 -2.6145

JOB |

Energies

Energy Value Units
SCF Done: -885.716308120 Eh
Zero-point correction 0.364013 Eh
Thermal correction to Energy 0.385335 Eh
Thermal correction to Enthalpy 0.386280 Eh
Thermal correction to Gibbs Free Energy 0.311893 Eh
Sum of electronic and zero-point Energies -885.352295 Eh
Sum of electronic and thermal Energies -885.330973 Eh
Sum of electronic and thermal Enthalpies -885.330028 Eh
Sum of electronic and thermal Free Energies -885.404415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1209 -1.3966 -0.2051 4.3559

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0313 -117.0821 -118.4914 0.3646 -7.4232 -2.2004

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