GENERAL INFO

Title: 000227442
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H18O3
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: -1187.58996492 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4747 1.1697 -6.3973 6.5206

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0932 -141.1199 -165.5987 5.1583 3.8929 -13.6505

JOB |

Energies

Energy Value Units
SCF Done: -1187.58989674 Eh
Zero-point correction 0.354821 Eh
Thermal correction to Energy 0.377145 Eh
Thermal correction to Enthalpy 0.378089 Eh
Thermal correction to Gibbs Free Energy 0.302867 Eh
Sum of electronic and zero-point Energies -1187.235076 Eh
Sum of electronic and thermal Energies -1187.212751 Eh
Sum of electronic and thermal Enthalpies -1187.211807 Eh
Sum of electronic and thermal Free Energies -1187.287030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6480 -2.1065 -6.1366 6.5204

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5289 -137.9994 -169.7206 4.7484 -4.5383 9.7634

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