GENERAL INFO

Title: 000129107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 26 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: -924.914413355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0709 1.7143 1.1817 3.7102

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.4098 -125.4752 -127.3470 -1.0744 0.4304 -19.5104

JOB |

Energies

Energy Value Units
SCF Done: -924.914479236 Eh
Zero-point correction 0.387899 Eh
Thermal correction to Energy 0.412351 Eh
Thermal correction to Enthalpy 0.413295 Eh
Thermal correction to Gibbs Free Energy 0.330396 Eh
Sum of electronic and zero-point Energies -924.526581 Eh
Sum of electronic and thermal Energies -924.502128 Eh
Sum of electronic and thermal Enthalpies -924.501184 Eh
Sum of electronic and thermal Free Energies -924.584083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4630 0.8939 0.9844 3.7095

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3203 -121.9008 -128.9110 -5.6541 -5.6961 -18.4221

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