GENERAL INFO

Title: 000262304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168533
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12O3
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: -879.520410072 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9797 -2.7795 0.0063 2.9471

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5217 -115.8287 -112.6003 -9.7660 0.0324 -0.0665

JOB |

Energies

Energy Value Units
SCF Done: -879.520410124 Eh
Zero-point correction 0.239429 Eh
Thermal correction to Energy 0.254120 Eh
Thermal correction to Enthalpy 0.255064 Eh
Thermal correction to Gibbs Free Energy 0.195525 Eh
Sum of electronic and zero-point Energies -879.280981 Eh
Sum of electronic and thermal Energies -879.266290 Eh
Sum of electronic and thermal Enthalpies -879.265346 Eh
Sum of electronic and thermal Free Energies -879.324885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9691 -2.7831 0.0174 2.9471

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7457 -115.5574 -112.6017 9.7345 -0.0496 0.0939

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