GENERAL INFO

Title: 000256924
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162201
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: -847.388682190 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7096 0.9110 1.2952 1.7352

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8362 -108.3964 -111.3712 5.2459 2.6183 0.9505

JOB |

Energies

Energy Value Units
SCF Done: -847.388572918 Eh
Zero-point correction 0.344089 Eh
Thermal correction to Energy 0.364233 Eh
Thermal correction to Enthalpy 0.365177 Eh
Thermal correction to Gibbs Free Energy 0.295268 Eh
Sum of electronic and zero-point Energies -847.044484 Eh
Sum of electronic and thermal Energies -847.024340 Eh
Sum of electronic and thermal Enthalpies -847.023396 Eh
Sum of electronic and thermal Free Energies -847.093305 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7426 1.3125 -0.8603 1.7361

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.4716 -108.7038 -111.6317 -5.6593 0.4954 0.4055

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