GENERAL INFO

Title: 000130755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 16 O 5
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: -918.030249777 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2457 2.6246 1.5426 3.2894

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9427 -109.6341 -115.7095 11.4810 -2.7957 1.5566

JOB |

Energies

Energy Value Units
SCF Done: -918.030275226 Eh
Zero-point correction 0.275540 Eh
Thermal correction to Energy 0.294106 Eh
Thermal correction to Enthalpy 0.295050 Eh
Thermal correction to Gibbs Free Energy 0.228123 Eh
Sum of electronic and zero-point Energies -917.754735 Eh
Sum of electronic and thermal Energies -917.736169 Eh
Sum of electronic and thermal Enthalpies -917.735225 Eh
Sum of electronic and thermal Free Energies -917.802152 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2919 2.4569 1.7649 3.2894

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7090 -109.3803 -115.7405 11.2918 -1.5705 2.1924

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