GENERAL INFO

Title: 000089841
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57819
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 32 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: -1042.77590556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2143 -4.1961 0.4940 4.3961

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.8104 -150.6434 -140.9222 -19.1084 3.0193 -5.1081

JOB |

Energies

Energy Value Units
SCF Done: -1042.77593024 Eh
Zero-point correction 0.475086 Eh
Thermal correction to Energy 0.502984 Eh
Thermal correction to Enthalpy 0.503929 Eh
Thermal correction to Gibbs Free Energy 0.411214 Eh
Sum of electronic and zero-point Energies -1042.300845 Eh
Sum of electronic and thermal Energies -1042.272946 Eh
Sum of electronic and thermal Enthalpies -1042.272002 Eh
Sum of electronic and thermal Free Energies -1042.364716 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1986 4.2183 -0.3083 4.3961

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.2706 -150.5226 -141.4179 20.3533 -2.3001 -5.4175

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