GENERAL INFO

Title: 000244961
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H24O4
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: -923.762256732 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4073 0.5108 1.1008 4.5713

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4768 -119.6669 -117.3105 -4.4648 -0.9651 -5.3798

JOB |

Energies

Energy Value Units
SCF Done: -923.762249903 Eh
Zero-point correction 0.372247 Eh
Thermal correction to Energy 0.392938 Eh
Thermal correction to Enthalpy 0.393882 Eh
Thermal correction to Gibbs Free Energy 0.323627 Eh
Sum of electronic and zero-point Energies -923.390003 Eh
Sum of electronic and thermal Energies -923.369312 Eh
Sum of electronic and thermal Enthalpies -923.368368 Eh
Sum of electronic and thermal Free Energies -923.438622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4260 0.4450 -1.0537 4.5715

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.4761 -119.4451 -117.6368 4.3773 -1.2681 5.5251

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