GENERAL INFO

Title: 000238784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145207
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: -1030.98477282 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6683 3.9182 -0.9966 4.8441

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7090 -120.6073 -130.6348 21.0679 -8.2663 -3.5043

JOB |

Energies

Energy Value Units
SCF Done: -1030.98471752 Eh
Zero-point correction 0.268975 Eh
Thermal correction to Energy 0.287999 Eh
Thermal correction to Enthalpy 0.288943 Eh
Thermal correction to Gibbs Free Energy 0.221100 Eh
Sum of electronic and zero-point Energies -1030.715742 Eh
Sum of electronic and thermal Energies -1030.696719 Eh
Sum of electronic and thermal Enthalpies -1030.695774 Eh
Sum of electronic and thermal Free Energies -1030.763618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7682 3.9746 0.0104 4.8436

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5090 -119.3453 -131.8187 -23.6859 0.0129 -0.0241

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