GENERAL INFO

Title: 000138206
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -888.168147780 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8137 -1.0249 -1.4185 1.9300

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9799 -113.0988 -121.4680 -1.2169 -3.5687 1.8187

JOB |

Energies

Energy Value Units
SCF Done: -888.168198489 Eh
Zero-point correction 0.408545 Eh
Thermal correction to Energy 0.432358 Eh
Thermal correction to Enthalpy 0.433302 Eh
Thermal correction to Gibbs Free Energy 0.350318 Eh
Sum of electronic and zero-point Energies -887.759653 Eh
Sum of electronic and thermal Energies -887.735841 Eh
Sum of electronic and thermal Enthalpies -887.734896 Eh
Sum of electronic and thermal Free Energies -887.817881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8220 1.1384 -1.3240 1.9299

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6649 -112.7656 -121.9068 -1.7290 3.4554 -1.1575

Report data Creative Commons License
This HTML file Creative Commons License