GENERAL INFO

Title: 000111546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88435
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 O 1
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: -698.263998589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4190 -0.7527 2.2646 3.3980

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8151 -99.7612 -109.2856 -2.3947 6.0186 2.3969

JOB |

Energies

Energy Value Units
SCF Done: -698.263931612 Eh
Zero-point correction 0.351169 Eh
Thermal correction to Energy 0.371850 Eh
Thermal correction to Enthalpy 0.372794 Eh
Thermal correction to Gibbs Free Energy 0.297825 Eh
Sum of electronic and zero-point Energies -697.912763 Eh
Sum of electronic and thermal Energies -697.892082 Eh
Sum of electronic and thermal Enthalpies -697.891138 Eh
Sum of electronic and thermal Free Energies -697.966107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4675 1.1808 2.0153 3.3977

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7205 -100.9297 -107.6639 -4.1716 -5.6344 -3.2264

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