GENERAL INFO

Title: 000245923
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12O4
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: -954.683647975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0455 2.0552 -1.8721 2.9701

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2156 -120.8060 -124.7429 -16.2675 -19.5281 7.4178

JOB |

Energies

Energy Value Units
SCF Done: -954.683677241 Eh
Zero-point correction 0.244610 Eh
Thermal correction to Energy 0.261793 Eh
Thermal correction to Enthalpy 0.262737 Eh
Thermal correction to Gibbs Free Energy 0.198198 Eh
Sum of electronic and zero-point Energies -954.439067 Eh
Sum of electronic and thermal Energies -954.421884 Eh
Sum of electronic and thermal Enthalpies -954.420940 Eh
Sum of electronic and thermal Free Energies -954.485479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0130 -0.3996 -2.7638 2.9706

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9967 -119.9069 -130.7191 -22.9859 4.6236 1.1612

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