GENERAL INFO

Title: 000140399
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72746
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: -848.654497080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8409 -1.1881 -1.0696 1.8063

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.2344 -116.6707 -115.5742 -8.2176 -3.9813 -1.6243

JOB |

Energies

Energy Value Units
SCF Done: -848.654512426 Eh
Zero-point correction 0.366176 Eh
Thermal correction to Energy 0.386914 Eh
Thermal correction to Enthalpy 0.387859 Eh
Thermal correction to Gibbs Free Energy 0.317236 Eh
Sum of electronic and zero-point Energies -848.288337 Eh
Sum of electronic and thermal Energies -848.267598 Eh
Sum of electronic and thermal Enthalpies -848.266654 Eh
Sum of electronic and thermal Free Energies -848.337276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7535 -1.4975 -0.6732 1.8065

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.4017 -117.9895 -115.0006 -8.1489 -0.6536 -1.5410

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