GENERAL INFO

Title: 000119461
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92901
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1031.07378871 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6223 -5.8163 -1.4264 7.5650

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0655 -129.4041 -128.9888 -8.0229 -0.7712 -0.2993

JOB |

Energies

Energy Value Units
SCF Done: -1031.07381059 Eh
Zero-point correction 0.270760 Eh
Thermal correction to Energy 0.289915 Eh
Thermal correction to Enthalpy 0.290859 Eh
Thermal correction to Gibbs Free Energy 0.222855 Eh
Sum of electronic and zero-point Energies -1030.803051 Eh
Sum of electronic and thermal Energies -1030.783896 Eh
Sum of electronic and thermal Enthalpies -1030.782952 Eh
Sum of electronic and thermal Free Energies -1030.850956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6948 -5.9278 -0.2189 7.5649

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2147 -129.6189 -128.9164 -9.0190 -0.9175 -0.0694

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