GENERAL INFO

Title: 000279474
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175428
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: -847.444297904 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5776 1.4708 -2.1615 6.1599

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2646 -100.8439 -116.3636 3.5263 -6.4515 0.6820

JOB |

Energies

Energy Value Units
SCF Done: -847.444280110 Eh
Zero-point correction 0.343515 Eh
Thermal correction to Energy 0.363848 Eh
Thermal correction to Enthalpy 0.364792 Eh
Thermal correction to Gibbs Free Energy 0.294846 Eh
Sum of electronic and zero-point Energies -847.100765 Eh
Sum of electronic and thermal Energies -847.080433 Eh
Sum of electronic and thermal Enthalpies -847.079488 Eh
Sum of electronic and thermal Free Energies -847.149434 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5695 1.1676 2.3581 6.1598

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9329 -100.6798 -116.9310 -2.2220 -7.3775 -0.2027

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