GENERAL INFO

Title: 000250145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157776
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22O3
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: -847.464783607 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5955 -0.5394 -0.3982 3.6575

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9776 -117.7597 -112.2869 -5.8509 12.5731 -1.8096

JOB |

Energies

Energy Value Units
SCF Done: -847.464770980 Eh
Zero-point correction 0.343550 Eh
Thermal correction to Energy 0.364402 Eh
Thermal correction to Enthalpy 0.365346 Eh
Thermal correction to Gibbs Free Energy 0.291308 Eh
Sum of electronic and zero-point Energies -847.121221 Eh
Sum of electronic and thermal Energies -847.100369 Eh
Sum of electronic and thermal Enthalpies -847.099425 Eh
Sum of electronic and thermal Free Energies -847.173463 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6190 -0.2240 0.4792 3.6575

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5378 -114.4128 -116.4503 12.5689 4.9896 2.7861

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