GENERAL INFO

Title: 000194344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115500
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: -954.938927400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.5130 -2.7643 -1.6368 9.0990

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7077 -113.5847 -118.3267 34.4571 2.5384 -3.5981

JOB |

Energies

Energy Value Units
SCF Done: -954.938924367 Eh
Zero-point correction 0.259402 Eh
Thermal correction to Energy 0.277148 Eh
Thermal correction to Enthalpy 0.278092 Eh
Thermal correction to Gibbs Free Energy 0.214518 Eh
Sum of electronic and zero-point Energies -954.679523 Eh
Sum of electronic and thermal Energies -954.661776 Eh
Sum of electronic and thermal Enthalpies -954.660832 Eh
Sum of electronic and thermal Free Energies -954.724407 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4835 -2.9144 1.5259 9.0990

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.5840 -114.5641 -118.1166 -34.0102 1.9032 3.3634

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