GENERAL INFO

Title: 000175122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107209
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 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: -809.630125419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4163 0.3413 0.4333 0.6911

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.5126 -95.6385 -106.2983 -3.3691 -5.4783 -0.0518

JOB |

Energies

Energy Value Units
SCF Done: -809.630106314 Eh
Zero-point correction 0.352964 Eh
Thermal correction to Energy 0.373373 Eh
Thermal correction to Enthalpy 0.374318 Eh
Thermal correction to Gibbs Free Energy 0.301913 Eh
Sum of electronic and zero-point Energies -809.277142 Eh
Sum of electronic and thermal Energies -809.256733 Eh
Sum of electronic and thermal Enthalpies -809.255789 Eh
Sum of electronic and thermal Free Energies -809.328194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4096 0.3864 0.4004 0.6909

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.3411 -95.9308 -106.1287 -3.8373 -5.2040 -1.0321

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