GENERAL INFO

Title: 000278267
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177132
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: -954.699901532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7583 -1.9917 0.4756 2.1836

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.3128 -115.3810 -123.9953 -5.6922 0.7772 -0.4877

JOB |

Energies

Energy Value Units
SCF Done: -954.699880443 Eh
Zero-point correction 0.246333 Eh
Thermal correction to Energy 0.263253 Eh
Thermal correction to Enthalpy 0.264197 Eh
Thermal correction to Gibbs Free Energy 0.200753 Eh
Sum of electronic and zero-point Energies -954.453547 Eh
Sum of electronic and thermal Energies -954.436628 Eh
Sum of electronic and thermal Enthalpies -954.435683 Eh
Sum of electronic and thermal Free Energies -954.499128 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4756 2.0958 0.3869 2.1836

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3346 -115.9298 -123.9778 -2.6020 1.7930 -0.3737

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