GENERAL INFO

Title: 000243679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147509
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H22O4
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: -846.528725082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0012 0.0093 1.8273 1.8273

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9070 -115.6483 -109.2665 -1.1921 -0.0044 0.0345

JOB |

Energies

Energy Value Units
SCF Done: -846.528718924 Eh
Zero-point correction 0.340178 Eh
Thermal correction to Energy 0.359073 Eh
Thermal correction to Enthalpy 0.360017 Eh
Thermal correction to Gibbs Free Energy 0.287870 Eh
Sum of electronic and zero-point Energies -846.188541 Eh
Sum of electronic and thermal Energies -846.169646 Eh
Sum of electronic and thermal Enthalpies -846.168701 Eh
Sum of electronic and thermal Free Energies -846.240849 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 1.8270 -0.0298 1.8273

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0215 -109.0249 -115.5329 0.0381 2.3157 -0.1036

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