GENERAL INFO

Title: 000190776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114106
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: -918.026802149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0229 -2.3091 0.4479 2.3523

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3956 -112.9776 -112.6666 -13.9283 11.4815 4.9102

JOB |

Energies

Energy Value Units
SCF Done: -918.026846153 Eh
Zero-point correction 0.274005 Eh
Thermal correction to Energy 0.292490 Eh
Thermal correction to Enthalpy 0.293434 Eh
Thermal correction to Gibbs Free Energy 0.227075 Eh
Sum of electronic and zero-point Energies -917.752841 Eh
Sum of electronic and thermal Energies -917.734356 Eh
Sum of electronic and thermal Enthalpies -917.733412 Eh
Sum of electronic and thermal Free Energies -917.799771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0222 -2.2780 0.5854 2.3521

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.5074 -112.4830 -112.8807 -13.3415 12.3111 4.4226

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