GENERAL INFO

Title: 000232222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24O2
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: -773.500116291 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5799 0.3947 -0.0109 2.6099

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9704 -104.0259 -108.4009 -3.0909 -0.1881 0.0155

JOB |

Energies

Energy Value Units
SCF Done: -773.500143589 Eh
Zero-point correction 0.363940 Eh
Thermal correction to Energy 0.382553 Eh
Thermal correction to Enthalpy 0.383497 Eh
Thermal correction to Gibbs Free Energy 0.316773 Eh
Sum of electronic and zero-point Energies -773.136204 Eh
Sum of electronic and thermal Energies -773.117590 Eh
Sum of electronic and thermal Enthalpies -773.116646 Eh
Sum of electronic and thermal Free Energies -773.183371 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5639 0.4809 -0.0628 2.6094

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9499 -103.8378 -108.3797 2.8810 -0.2924 -0.2631

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