GENERAL INFO

Title: 000243677
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147498
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H24O4
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: -809.661247855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 3.4335 -0.0033 3.4335

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9725 -112.6268 -100.9337 0.0030 -0.0551 0.0030

JOB |

Energies

Energy Value Units
SCF Done: -809.661247867 Eh
Zero-point correction 0.351516 Eh
Thermal correction to Energy 0.371889 Eh
Thermal correction to Enthalpy 0.372833 Eh
Thermal correction to Gibbs Free Energy 0.296971 Eh
Sum of electronic and zero-point Energies -809.309731 Eh
Sum of electronic and thermal Energies -809.289359 Eh
Sum of electronic and thermal Enthalpies -809.288415 Eh
Sum of electronic and thermal Free Energies -809.364277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.4335 0.0012 3.4335

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9726 -112.7682 -100.9336 0.0000 0.0307 0.0101

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