GENERAL INFO

Title: 000161172
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101787
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: -1031.00237089 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1799 -3.0853 -1.8963 5.5305

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4235 -115.6356 -131.5837 20.5567 7.1715 -5.8723

JOB |

Energies

Energy Value Units
SCF Done: -1031.00237435 Eh
Zero-point correction 0.269616 Eh
Thermal correction to Energy 0.289260 Eh
Thermal correction to Enthalpy 0.290204 Eh
Thermal correction to Gibbs Free Energy 0.220598 Eh
Sum of electronic and zero-point Energies -1030.732758 Eh
Sum of electronic and thermal Energies -1030.713115 Eh
Sum of electronic and thermal Enthalpies -1030.712170 Eh
Sum of electronic and thermal Free Energies -1030.781777 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1446 3.1070 1.9381 5.5305

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.3308 -116.1024 -131.7860 -20.3758 -6.7687 -6.2988

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