GENERAL INFO

Title: 000265699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14O5
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: -1031.00115073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1196 7.9566 2.7343 9.3678

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1185 -130.7242 -126.1730 -7.2597 4.5539 3.9688

JOB |

Energies

Energy Value Units
SCF Done: -1031.00115681 Eh
Zero-point correction 0.270054 Eh
Thermal correction to Energy 0.289434 Eh
Thermal correction to Enthalpy 0.290378 Eh
Thermal correction to Gibbs Free Energy 0.221985 Eh
Sum of electronic and zero-point Energies -1030.731103 Eh
Sum of electronic and thermal Energies -1030.711723 Eh
Sum of electronic and thermal Enthalpies -1030.710779 Eh
Sum of electronic and thermal Free Energies -1030.779172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9510 -8.4613 -0.7422 9.3678

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1652 -128.9043 -128.3317 5.9049 -5.8507 4.9974

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