GENERAL INFO

Title: 000056572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36389
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: -773.532104066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3051 0.5786 -1.0548 1.2412

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7770 -110.9988 -111.7602 -0.1940 -0.4999 4.9044

JOB |

Energies

Energy Value Units
SCF Done: -773.532036623 Eh
Zero-point correction 0.362855 Eh
Thermal correction to Energy 0.382681 Eh
Thermal correction to Enthalpy 0.383625 Eh
Thermal correction to Gibbs Free Energy 0.310530 Eh
Sum of electronic and zero-point Energies -773.169182 Eh
Sum of electronic and thermal Energies -773.149355 Eh
Sum of electronic and thermal Enthalpies -773.148411 Eh
Sum of electronic and thermal Free Energies -773.221506 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3717 -0.7067 0.9500 1.2410

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9571 -112.4668 -110.1825 -0.8433 1.1183 4.6653

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