GENERAL INFO

Title: 000243682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147503
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H26O4
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: -848.914204092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0027 1.8352 0.0196 1.8353

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4079 -114.5442 -117.6223 -0.1049 7.5110 0.0484

JOB |

Energies

Energy Value Units
SCF Done: -848.914201714 Eh
Zero-point correction 0.380229 Eh
Thermal correction to Energy 0.402641 Eh
Thermal correction to Enthalpy 0.403585 Eh
Thermal correction to Gibbs Free Energy 0.324873 Eh
Sum of electronic and zero-point Energies -848.533972 Eh
Sum of electronic and thermal Energies -848.511561 Eh
Sum of electronic and thermal Enthalpies -848.510617 Eh
Sum of electronic and thermal Free Energies -848.589328 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0011 0.0206 1.8352 1.8353

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4182 -117.6126 -114.0143 -7.5300 0.0762 0.0201

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