GENERAL INFO

Title: 000221304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H30O4
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: -927.412568637 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2288 -0.5641 2.5550 2.6265

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.2240 -123.3757 -133.3028 3.7679 8.2569 2.5739

JOB |

Energies

Energy Value Units
SCF Done: -927.412519487 Eh
Zero-point correction 0.435285 Eh
Thermal correction to Energy 0.459570 Eh
Thermal correction to Enthalpy 0.460515 Eh
Thermal correction to Gibbs Free Energy 0.375474 Eh
Sum of electronic and zero-point Energies -926.977234 Eh
Sum of electronic and thermal Energies -926.952949 Eh
Sum of electronic and thermal Enthalpies -926.952005 Eh
Sum of electronic and thermal Free Energies -927.037046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4562 0.6610 -2.5009 2.6267

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5788 -124.8454 -131.8899 -1.4346 -9.6481 0.8304

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