GENERAL INFO

Title: 000086126
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -966.665588431 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6758 1.9680 -0.3908 2.1172

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5660 -127.9779 -137.4617 0.1492 10.5535 -2.1003

JOB |

Energies

Energy Value Units
SCF Done: -966.665480181 Eh
Zero-point correction 0.464209 Eh
Thermal correction to Energy 0.489881 Eh
Thermal correction to Enthalpy 0.490825 Eh
Thermal correction to Gibbs Free Energy 0.404807 Eh
Sum of electronic and zero-point Energies -966.201271 Eh
Sum of electronic and thermal Energies -966.175599 Eh
Sum of electronic and thermal Enthalpies -966.174655 Eh
Sum of electronic and thermal Free Energies -966.260673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6049 -1.9362 0.6065 2.1173

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8381 -128.6956 -137.9151 -0.9249 -10.1076 -2.6371

Report data Creative Commons License
This HTML file Creative Commons License