GENERAL INFO

Title: 000088300
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56693
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: -964.230856019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6353 -2.3893 2.5781 3.5720

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.2915 -119.6316 -128.2950 10.2174 -4.6372 7.9045

JOB |

Energies

Energy Value Units
SCF Done: -964.230816558 Eh
Zero-point correction 0.416071 Eh
Thermal correction to Energy 0.442559 Eh
Thermal correction to Enthalpy 0.443503 Eh
Thermal correction to Gibbs Free Energy 0.353788 Eh
Sum of electronic and zero-point Energies -963.814745 Eh
Sum of electronic and thermal Energies -963.788257 Eh
Sum of electronic and thermal Enthalpies -963.787313 Eh
Sum of electronic and thermal Free Energies -963.877028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8712 -1.6294 3.0571 3.5720

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.2895 -114.9488 -130.8043 8.1505 -7.5517 4.0907

Report data Creative Commons License
This HTML file Creative Commons License