GENERAL INFO

Title: 000023284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16242
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 30 O 4
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: -927.417028046 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6374 2.1259 -0.2649 2.2352

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8193 -121.4216 -125.4319 1.7499 3.6393 -0.8215

JOB |

Energies

Energy Value Units
SCF Done: -927.417068588 Eh
Zero-point correction 0.434334 Eh
Thermal correction to Energy 0.459835 Eh
Thermal correction to Enthalpy 0.460779 Eh
Thermal correction to Gibbs Free Energy 0.378457 Eh
Sum of electronic and zero-point Energies -926.982735 Eh
Sum of electronic and thermal Energies -926.957234 Eh
Sum of electronic and thermal Enthalpies -926.956290 Eh
Sum of electronic and thermal Free Energies -927.038612 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7674 -1.3456 -0.2485 2.2352

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7289 -118.3809 -125.7362 2.4505 -3.1504 -1.1888

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