GENERAL INFO

Title: 000220567
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133351
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H16O3
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: -1186.38571613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3813 0.4514 0.0011 0.5909

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1108 -149.4108 -148.3317 5.0864 0.0156 -0.0167

JOB |

Energies

Energy Value Units
SCF Done: -1186.38571068 Eh
Zero-point correction 0.331413 Eh
Thermal correction to Energy 0.351940 Eh
Thermal correction to Enthalpy 0.352884 Eh
Thermal correction to Gibbs Free Energy 0.281219 Eh
Sum of electronic and zero-point Energies -1186.054298 Eh
Sum of electronic and thermal Energies -1186.033771 Eh
Sum of electronic and thermal Enthalpies -1186.032827 Eh
Sum of electronic and thermal Free Energies -1186.104492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4711 0.3575 0.0011 0.5914

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6268 -146.9264 -148.3295 5.9570 0.0189 -0.0128

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