GENERAL INFO

Title: 000283955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H10O4
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: -953.527738683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.2845 -2.5491 -1.9189 6.1730

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9821 -100.6011 -127.8982 10.3649 -1.3571 5.1693

JOB |

Energies

Energy Value Units
SCF Done: -953.527754706 Eh
Zero-point correction 0.222397 Eh
Thermal correction to Energy 0.238969 Eh
Thermal correction to Enthalpy 0.239913 Eh
Thermal correction to Gibbs Free Energy 0.176977 Eh
Sum of electronic and zero-point Energies -953.305358 Eh
Sum of electronic and thermal Energies -953.288786 Eh
Sum of electronic and thermal Enthalpies -953.287842 Eh
Sum of electronic and thermal Free Energies -953.350778 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6855 -1.3161 -2.0124 6.1731

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1621 -97.6240 -127.4555 6.1505 -2.2319 5.6357

Report data Creative Commons License
This HTML file Creative Commons License