GENERAL INFO

Title: 000016066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 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: -922.642367622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0003 -0.1132 0.1132

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2448 -130.7936 -119.6634 10.9584 -0.0051 -0.0014

JOB |

Energies

Energy Value Units
SCF Done: -922.642383140 Eh
Zero-point correction 0.348339 Eh
Thermal correction to Energy 0.370502 Eh
Thermal correction to Enthalpy 0.371446 Eh
Thermal correction to Gibbs Free Energy 0.292930 Eh
Sum of electronic and zero-point Energies -922.294045 Eh
Sum of electronic and thermal Energies -922.271881 Eh
Sum of electronic and thermal Enthalpies -922.270937 Eh
Sum of electronic and thermal Free Energies -922.349453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0003 0.1133 0.1133

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.0039 -131.0340 -119.6583 -10.4205 0.0052 -0.0013

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