GENERAL INFO

Title: 000236339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136474
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: -809.660952758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3372 -1.4632 -1.7434 2.3009

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.6678 -107.9834 -109.5820 2.0707 -1.9442 -1.2470

JOB |

Energies

Energy Value Units
SCF Done: -809.660944698 Eh
Zero-point correction 0.351857 Eh
Thermal correction to Energy 0.373150 Eh
Thermal correction to Enthalpy 0.374094 Eh
Thermal correction to Gibbs Free Energy 0.297440 Eh
Sum of electronic and zero-point Energies -809.309088 Eh
Sum of electronic and thermal Energies -809.287795 Eh
Sum of electronic and thermal Enthalpies -809.286850 Eh
Sum of electronic and thermal Free Energies -809.363505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4670 2.0959 -0.8277 2.3013

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1280 -109.2291 -107.8496 0.3025 4.7921 1.5807

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