GENERAL INFO

Title: 000284595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179828
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: -846.532561653 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2371 3.4626 1.6820 4.0435

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6646 -110.3915 -111.7822 4.5873 4.8647 -4.6607

JOB |

Energies

Energy Value Units
SCF Done: -846.532600219 Eh
Zero-point correction 0.337896 Eh
Thermal correction to Energy 0.356949 Eh
Thermal correction to Enthalpy 0.357894 Eh
Thermal correction to Gibbs Free Energy 0.290623 Eh
Sum of electronic and zero-point Energies -846.194704 Eh
Sum of electronic and thermal Energies -846.175651 Eh
Sum of electronic and thermal Enthalpies -846.174707 Eh
Sum of electronic and thermal Free Energies -846.241978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4118 3.3958 1.6811 4.0436

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8033 -111.1454 -112.4243 3.8656 4.1226 -5.3369

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