GENERAL INFO

Title: 000219457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H24O4
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: -847.717617656 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6478 -1.9718 -2.2298 3.0463

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4963 -108.9682 -109.6322 4.0533 3.2134 -12.2119

JOB |

Energies

Energy Value Units
SCF Done: -847.717618320 Eh
Zero-point correction 0.359929 Eh
Thermal correction to Energy 0.379737 Eh
Thermal correction to Enthalpy 0.380682 Eh
Thermal correction to Gibbs Free Energy 0.309394 Eh
Sum of electronic and zero-point Energies -847.357689 Eh
Sum of electronic and thermal Energies -847.337881 Eh
Sum of electronic and thermal Enthalpies -847.336937 Eh
Sum of electronic and thermal Free Energies -847.408224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6292 -2.0718 -2.1427 3.0462

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3808 -110.0259 -108.7342 4.0623 2.9097 -12.2667

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