GENERAL INFO

Title: 000085259
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54487
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: -848.641221439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3473 -0.0410 -0.8926 3.4645

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5477 -109.7479 -115.0035 13.5861 -14.7568 1.9362

JOB |

Energies

Energy Value Units
SCF Done: -848.641115762 Eh
Zero-point correction 0.364251 Eh
Thermal correction to Energy 0.385159 Eh
Thermal correction to Enthalpy 0.386103 Eh
Thermal correction to Gibbs Free Energy 0.312854 Eh
Sum of electronic and zero-point Energies -848.276865 Eh
Sum of electronic and thermal Energies -848.255957 Eh
Sum of electronic and thermal Enthalpies -848.255013 Eh
Sum of electronic and thermal Free Energies -848.328262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3033 0.6958 -0.7784 3.4644

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9344 -115.5381 -115.4799 10.6748 12.7148 -5.6737

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