GENERAL INFO

Title: 000106939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 O 2
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: -773.499543843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0499 0.5340 -0.7226 3.1795

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6792 -106.0516 -110.5147 -0.4228 -5.9762 0.0034

JOB |

Energies

Energy Value Units
SCF Done: -773.499524710 Eh
Zero-point correction 0.364253 Eh
Thermal correction to Energy 0.382106 Eh
Thermal correction to Enthalpy 0.383051 Eh
Thermal correction to Gibbs Free Energy 0.320215 Eh
Sum of electronic and zero-point Energies -773.135272 Eh
Sum of electronic and thermal Energies -773.117418 Eh
Sum of electronic and thermal Enthalpies -773.116474 Eh
Sum of electronic and thermal Free Energies -773.179310 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1052 0.3239 -0.6010 3.1794

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9733 -106.1774 -110.0365 -1.4279 -5.4720 -0.3515

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