GENERAL INFO

Title: 000192030
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 28 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: -964.124095406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9876 0.7292 2.6439 2.9150

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4977 -130.9752 -124.0173 -14.0722 -1.7582 -1.5004

JOB |

Energies

Energy Value Units
SCF Done: -964.124089865 Eh
Zero-point correction 0.415330 Eh
Thermal correction to Energy 0.441298 Eh
Thermal correction to Enthalpy 0.442243 Eh
Thermal correction to Gibbs Free Energy 0.355458 Eh
Sum of electronic and zero-point Energies -963.708760 Eh
Sum of electronic and thermal Energies -963.682791 Eh
Sum of electronic and thermal Enthalpies -963.681847 Eh
Sum of electronic and thermal Free Energies -963.768632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9739 0.7670 2.6382 2.9149

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7761 -130.6381 -124.1510 -13.9968 -1.2746 -1.8119

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