GENERAL INFO

Title: 000010459
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7576
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: -927.426939372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0001 0.0020 0.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8137 -136.5643 -121.1829 -25.7117 1.5314 0.9622

JOB |

Energies

Energy Value Units
SCF Done: -927.426936148 Eh
Zero-point correction 0.436688 Eh
Thermal correction to Energy 0.461970 Eh
Thermal correction to Enthalpy 0.462914 Eh
Thermal correction to Gibbs Free Energy 0.374387 Eh
Sum of electronic and zero-point Energies -926.990248 Eh
Sum of electronic and thermal Energies -926.964966 Eh
Sum of electronic and thermal Enthalpies -926.964022 Eh
Sum of electronic and thermal Free Energies -927.052549 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0000 0.0020 0.0020

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.6527 -136.7842 -121.1243 -25.7347 0.2044 0.1389

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