GENERAL INFO

Title: 000097456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63039
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: -773.490508100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 0.0002 -0.1583 0.1583

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.6858 -121.9396 -110.3993 -10.3556 0.0131 0.0134

JOB |

Energies

Energy Value Units
SCF Done: -773.490505540 Eh
Zero-point correction 0.359833 Eh
Thermal correction to Energy 0.380238 Eh
Thermal correction to Enthalpy 0.381183 Eh
Thermal correction to Gibbs Free Energy 0.312315 Eh
Sum of electronic and zero-point Energies -773.130673 Eh
Sum of electronic and thermal Energies -773.110267 Eh
Sum of electronic and thermal Enthalpies -773.109323 Eh
Sum of electronic and thermal Free Energies -773.178191 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0002 -0.0010 0.1582 0.1582

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.3505 -122.2746 -110.4098 10.0166 0.0399 -0.0517

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