GENERAL INFO

Title: 000159239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 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: -954.871699791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2442 -0.7829 1.2755 1.9463

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3941 -100.3744 -118.7672 1.0451 -4.8230 4.2380

JOB |

Energies

Energy Value Units
SCF Done: -954.871727499 Eh
Zero-point correction 0.258219 Eh
Thermal correction to Energy 0.277081 Eh
Thermal correction to Enthalpy 0.278025 Eh
Thermal correction to Gibbs Free Energy 0.210920 Eh
Sum of electronic and zero-point Energies -954.613508 Eh
Sum of electronic and thermal Energies -954.594647 Eh
Sum of electronic and thermal Enthalpies -954.593702 Eh
Sum of electronic and thermal Free Energies -954.660807 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2522 -0.8900 1.1942 1.9458

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.4693 -100.7389 -119.2074 1.1170 -3.8370 5.2288

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