GENERAL INFO

Title: 000183076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113573
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: -922.624526801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1970 -0.7119 0.2971 0.7962

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9167 -127.5653 -112.6490 16.5126 -10.3974 5.5394

JOB |

Energies

Energy Value Units
SCF Done: -922.624570329 Eh
Zero-point correction 0.350576 Eh
Thermal correction to Energy 0.370426 Eh
Thermal correction to Enthalpy 0.371370 Eh
Thermal correction to Gibbs Free Energy 0.301777 Eh
Sum of electronic and zero-point Energies -922.273994 Eh
Sum of electronic and thermal Energies -922.254145 Eh
Sum of electronic and thermal Enthalpies -922.253201 Eh
Sum of electronic and thermal Free Energies -922.322794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2063 0.7125 -0.2894 0.7962

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4082 -126.1900 -114.5125 18.9884 -4.0918 7.4552

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