GENERAL INFO

Title: 000221719
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24O3
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: -848.633203266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8334 -1.8970 -0.1930 2.6452

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2906 -113.9855 -111.7525 8.9949 -9.8133 -4.6353

JOB |

Energies

Energy Value Units
SCF Done: -848.633134406 Eh
Zero-point correction 0.367933 Eh
Thermal correction to Energy 0.387976 Eh
Thermal correction to Enthalpy 0.388920 Eh
Thermal correction to Gibbs Free Energy 0.317876 Eh
Sum of electronic and zero-point Energies -848.265201 Eh
Sum of electronic and thermal Energies -848.245159 Eh
Sum of electronic and thermal Enthalpies -848.244215 Eh
Sum of electronic and thermal Free Energies -848.315259 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8303 1.7793 -0.6940 2.6453

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2199 -111.3981 -114.5700 11.5521 6.7501 4.0272

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