GENERAL INFO

Title: 000229886
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22O4
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: -922.596188745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3018 0.4752 -1.3799 1.4904

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6664 -112.1848 -122.3911 -3.4622 -2.5404 5.8174

JOB |

Energies

Energy Value Units
SCF Done: -922.596142136 Eh
Zero-point correction 0.348582 Eh
Thermal correction to Energy 0.368160 Eh
Thermal correction to Enthalpy 0.369104 Eh
Thermal correction to Gibbs Free Energy 0.296907 Eh
Sum of electronic and zero-point Energies -922.247561 Eh
Sum of electronic and thermal Energies -922.227983 Eh
Sum of electronic and thermal Enthalpies -922.227038 Eh
Sum of electronic and thermal Free Energies -922.299236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2898 -0.1754 -1.4514 1.4904

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6123 -109.3835 -125.0396 -4.1249 -0.1085 -0.4439

Report data Creative Commons License
This HTML file Creative Commons License