GENERAL INFO

Title: 000289821
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H26O4
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: -925.011474160 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3171 -0.0002 -0.0003 0.3171

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3438 -116.9138 -134.0492 -0.0033 -0.0002 -7.4994

JOB |

Energies

Energy Value Units
SCF Done: -925.011489881 Eh
Zero-point correction 0.393009 Eh
Thermal correction to Energy 0.416049 Eh
Thermal correction to Enthalpy 0.416993 Eh
Thermal correction to Gibbs Free Energy 0.338061 Eh
Sum of electronic and zero-point Energies -924.618481 Eh
Sum of electronic and thermal Energies -924.595441 Eh
Sum of electronic and thermal Enthalpies -924.594497 Eh
Sum of electronic and thermal Free Energies -924.673428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3166 -0.0002 -0.0002 0.3166

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3815 -118.0333 -132.9298 -0.0021 0.0027 -8.6129

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