GENERAL INFO

Title: 000174243
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107384
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: -964.240610022 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4133 0.5264 -2.6319 3.0333

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.0895 -136.0977 -137.5850 -7.2467 1.1681 8.4252

JOB |

Energies

Energy Value Units
SCF Done: -964.240561934 Eh
Zero-point correction 0.419697 Eh
Thermal correction to Energy 0.443933 Eh
Thermal correction to Enthalpy 0.444878 Eh
Thermal correction to Gibbs Free Energy 0.366688 Eh
Sum of electronic and zero-point Energies -963.820865 Eh
Sum of electronic and thermal Energies -963.796629 Eh
Sum of electronic and thermal Enthalpies -963.795684 Eh
Sum of electronic and thermal Free Energies -963.873874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4176 0.6327 -2.6072 3.0344

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0025 -137.1058 -137.6881 -4.8814 1.0689 8.4937

Report data Creative Commons License
This HTML file Creative Commons License