GENERAL INFO

Title: 000244490
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149188
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: -809.674039152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0100 -3.1295 0.4167 3.1571

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0204 -114.6892 -101.1397 -0.1677 -0.4051 2.3281

JOB |

Energies

Energy Value Units
SCF Done: -809.674026951 Eh
Zero-point correction 0.351047 Eh
Thermal correction to Energy 0.372763 Eh
Thermal correction to Enthalpy 0.373708 Eh
Thermal correction to Gibbs Free Energy 0.295679 Eh
Sum of electronic and zero-point Energies -809.322980 Eh
Sum of electronic and thermal Energies -809.301264 Eh
Sum of electronic and thermal Enthalpies -809.300319 Eh
Sum of electronic and thermal Free Energies -809.378348 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0026 -3.1538 -0.1435 3.1571

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0231 -115.1013 -100.7613 0.0918 -0.5363 -0.3202

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