GENERAL INFO

Title: 000175765
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 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: -847.434934122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5048 1.7051 -0.0006 4.8167

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1408 -116.3202 -110.8366 -0.4058 0.0012 0.0029

JOB |

Energies

Energy Value Units
SCF Done: -847.434962362 Eh
Zero-point correction 0.345964 Eh
Thermal correction to Energy 0.362611 Eh
Thermal correction to Enthalpy 0.363555 Eh
Thermal correction to Gibbs Free Energy 0.301913 Eh
Sum of electronic and zero-point Energies -847.088998 Eh
Sum of electronic and thermal Energies -847.072351 Eh
Sum of electronic and thermal Enthalpies -847.071407 Eh
Sum of electronic and thermal Free Energies -847.133049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5297 -1.6376 0.0006 4.8166

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6404 -116.3615 -110.8364 0.9645 -0.0012 0.0029

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