GENERAL INFO

Title: 000261683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169008
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20O2
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: -771.106085965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0934 0.5951 -1.9473 2.0383

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6991 -103.5926 -110.4930 -6.1119 -11.4064 -4.2166

JOB |

Energies

Energy Value Units
SCF Done: -771.106111223 Eh
Zero-point correction 0.323350 Eh
Thermal correction to Energy 0.338791 Eh
Thermal correction to Enthalpy 0.339735 Eh
Thermal correction to Gibbs Free Energy 0.279343 Eh
Sum of electronic and zero-point Energies -770.782761 Eh
Sum of electronic and thermal Energies -770.767320 Eh
Sum of electronic and thermal Enthalpies -770.766376 Eh
Sum of electronic and thermal Free Energies -770.826769 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0998 0.2047 -2.0257 2.0385

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.4532 -105.7026 -108.9212 -8.2099 -9.8365 -5.4246

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