GENERAL INFO

Title: 000296950
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20O2
Calculation type: Geometry optimization Minimum
Method(s): PBEPBE Hirshfeld
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: -771.106138260 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2603 0.5744 3.3133 3.3728

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.1074 -101.9180 -112.1637 -11.3805 3.5176 10.2043

JOB |

Energies

Energy Value Units
SCF Done: -771.106133681 Eh
Zero-point correction 0.320558 Eh
Thermal correction to Energy 0.337330 Eh
Thermal correction to Enthalpy 0.338274 Eh
Thermal correction to Gibbs Free Energy 0.275362 Eh
Sum of electronic and zero-point Energies -770.785575 Eh
Sum of electronic and thermal Energies -770.768803 Eh
Sum of electronic and thermal Enthalpies -770.767859 Eh
Sum of electronic and thermal Free Energies -770.830771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2986 0.6551 3.2950 3.3727

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9917 -101.6437 -112.8976 -11.3736 3.8205 9.7068

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