GENERAL INFO

Title: 000062822
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44153
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 30 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: -927.425361424 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1719 -0.1102 0.2974 0.3607

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1633 -116.9539 -132.6049 -4.3881 4.4147 5.6350

JOB |

Energies

Energy Value Units
SCF Done: -927.425361461 Eh
Zero-point correction 0.436338 Eh
Thermal correction to Energy 0.461635 Eh
Thermal correction to Enthalpy 0.462579 Eh
Thermal correction to Gibbs Free Energy 0.375517 Eh
Sum of electronic and zero-point Energies -926.989024 Eh
Sum of electronic and thermal Energies -926.963726 Eh
Sum of electronic and thermal Enthalpies -926.962782 Eh
Sum of electronic and thermal Free Energies -927.049844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1709 -0.1142 -0.2964 0.3607

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1359 -117.1220 -132.4165 4.4843 4.4354 -5.8422

Report data Creative Commons License
This HTML file Creative Commons License