GENERAL INFO

Title: 000183255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 24 O 3
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: -848.641756549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4740 1.7586 -2.9153 5.6221

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1857 -110.4206 -111.3956 -2.0534 9.0300 4.2775

JOB |

Energies

Energy Value Units
SCF Done: -848.641831978 Eh
Zero-point correction 0.366715 Eh
Thermal correction to Energy 0.386877 Eh
Thermal correction to Enthalpy 0.387822 Eh
Thermal correction to Gibbs Free Energy 0.318920 Eh
Sum of electronic and zero-point Energies -848.275117 Eh
Sum of electronic and thermal Energies -848.254955 Eh
Sum of electronic and thermal Enthalpies -848.254010 Eh
Sum of electronic and thermal Free Energies -848.322912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4350 -1.2699 3.2126 5.6216

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9559 -109.9947 -112.9716 -0.4920 -11.0397 3.1978

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