GENERAL INFO

Title: 000180593
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 26 O 5
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: -1038.18740009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1025 -0.2735 0.1964 1.1528

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6665 -131.1792 -127.7757 -16.2548 12.6750 -6.3976

JOB |

Energies

Energy Value Units
SCF Done: -1038.18733976 Eh
Zero-point correction 0.402091 Eh
Thermal correction to Energy 0.427243 Eh
Thermal correction to Enthalpy 0.428187 Eh
Thermal correction to Gibbs Free Energy 0.344789 Eh
Sum of electronic and zero-point Energies -1037.785249 Eh
Sum of electronic and thermal Energies -1037.760097 Eh
Sum of electronic and thermal Enthalpies -1037.759153 Eh
Sum of electronic and thermal Free Energies -1037.842550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1105 -0.3083 -0.0177 1.1526

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1867 -122.9611 -134.8636 -20.4551 1.1181 -4.2225

Report data Creative Commons License
This HTML file Creative Commons License