GENERAL INFO

Title: 000250547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156020
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H24O4
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: -961.881462997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2797 0.1437 3.4800 3.7106

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2452 -115.9303 -130.9942 7.1586 -0.0131 6.1898

JOB |

Energies

Energy Value Units
SCF Done: -961.881403347 Eh
Zero-point correction 0.374518 Eh
Thermal correction to Energy 0.397113 Eh
Thermal correction to Enthalpy 0.398058 Eh
Thermal correction to Gibbs Free Energy 0.321481 Eh
Sum of electronic and zero-point Energies -961.506885 Eh
Sum of electronic and thermal Energies -961.484290 Eh
Sum of electronic and thermal Enthalpies -961.483346 Eh
Sum of electronic and thermal Free Energies -961.559922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8682 2.7584 -2.3241 3.7100

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.7759 -119.3900 -132.4775 -3.3346 -1.8775 3.8302

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