GENERAL INFO

Title: 000022972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16412
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: -954.943308030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8582 -4.7876 0.3974 8.3734

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9641 -106.7106 -115.2487 -0.3239 -1.0603 -1.0983

JOB |

Energies

Energy Value Units
SCF Done: -954.943304892 Eh
Zero-point correction 0.256021 Eh
Thermal correction to Energy 0.275306 Eh
Thermal correction to Enthalpy 0.276250 Eh
Thermal correction to Gibbs Free Energy 0.206480 Eh
Sum of electronic and zero-point Energies -954.687284 Eh
Sum of electronic and thermal Energies -954.667999 Eh
Sum of electronic and thermal Enthalpies -954.667055 Eh
Sum of electronic and thermal Free Energies -954.736825 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0558 4.4902 0.4092 8.3734

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5145 -107.7234 -115.2735 -1.3838 1.3213 0.8830

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