GENERAL INFO

Title: 000232217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139378
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: -923.763963100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2481 -0.9247 -0.6307 2.5114

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8110 -111.0237 -120.0155 -2.9841 -0.9958 -4.6863

JOB |

Energies

Energy Value Units
SCF Done: -923.763945908 Eh
Zero-point correction 0.370090 Eh
Thermal correction to Energy 0.392191 Eh
Thermal correction to Enthalpy 0.393135 Eh
Thermal correction to Gibbs Free Energy 0.315741 Eh
Sum of electronic and zero-point Energies -923.393856 Eh
Sum of electronic and thermal Energies -923.371755 Eh
Sum of electronic and thermal Enthalpies -923.370811 Eh
Sum of electronic and thermal Free Energies -923.448205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1475 1.2402 -0.3979 2.5116

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3829 -112.1996 -119.8529 -5.0135 -0.0190 4.5380

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