GENERAL INFO

Title: 000041270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27521
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -847.715316864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6504 1.0128 2.5044 2.7786

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.7849 -103.3944 -115.4499 2.4355 1.9144 -4.6718

JOB |

Energies

Energy Value Units
SCF Done: -847.715266987 Eh
Zero-point correction 0.362633 Eh
Thermal correction to Energy 0.382029 Eh
Thermal correction to Enthalpy 0.382973 Eh
Thermal correction to Gibbs Free Energy 0.312652 Eh
Sum of electronic and zero-point Energies -847.352634 Eh
Sum of electronic and thermal Energies -847.333238 Eh
Sum of electronic and thermal Enthalpies -847.332294 Eh
Sum of electronic and thermal Free Energies -847.402615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6874 0.9818 -2.5070 2.7788

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0088 -103.2426 -115.5165 -2.0239 2.1313 4.7302

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