GENERAL INFO

Title: 000156515
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95531
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -961.871832375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5028 -1.4233 1.4515 4.0500

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2981 -127.5927 -120.2633 16.7467 -12.4039 7.8054

JOB |

Energies

Energy Value Units
SCF Done: -961.871803372 Eh
Zero-point correction 0.378371 Eh
Thermal correction to Energy 0.399256 Eh
Thermal correction to Enthalpy 0.400200 Eh
Thermal correction to Gibbs Free Energy 0.329873 Eh
Sum of electronic and zero-point Energies -961.493432 Eh
Sum of electronic and thermal Energies -961.472548 Eh
Sum of electronic and thermal Enthalpies -961.471603 Eh
Sum of electronic and thermal Free Energies -961.541931 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7068 -0.1916 -1.6214 4.0504

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3492 -119.4170 -121.5830 -6.4008 -15.8664 -3.5179

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