GENERAL INFO

Title: 000127763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 32 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: -1042.69434534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0337 -7.1238 -1.7491 7.3355

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.7731 -153.4091 -138.3174 -15.9016 -2.9158 -3.5149

JOB |

Energies

Energy Value Units
SCF Done: -1042.69441108 Eh
Zero-point correction 0.474659 Eh
Thermal correction to Energy 0.501794 Eh
Thermal correction to Enthalpy 0.502738 Eh
Thermal correction to Gibbs Free Energy 0.415952 Eh
Sum of electronic and zero-point Energies -1042.219752 Eh
Sum of electronic and thermal Energies -1042.192617 Eh
Sum of electronic and thermal Enthalpies -1042.191673 Eh
Sum of electronic and thermal Free Energies -1042.278459 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9770 6.8964 2.3038 7.3364

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.1675 -157.0163 -139.4859 15.6124 4.3012 -6.1649

Report data Creative Commons License
This HTML file Creative Commons License