GENERAL INFO

Title: 000226674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H18O2
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: -1112.45650497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9606 0.0977 1.2347 1.5674

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6216 -135.8081 -156.4078 -0.3985 -1.3553 -5.1224

JOB |

Energies

Energy Value Units
SCF Done: -1112.45648476 Eh
Zero-point correction 0.349887 Eh
Thermal correction to Energy 0.370984 Eh
Thermal correction to Enthalpy 0.371928 Eh
Thermal correction to Gibbs Free Energy 0.298377 Eh
Sum of electronic and zero-point Energies -1112.106597 Eh
Sum of electronic and thermal Energies -1112.085501 Eh
Sum of electronic and thermal Enthalpies -1112.084557 Eh
Sum of electronic and thermal Free Energies -1112.158108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0755 -0.0320 1.1398 1.5675

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4027 -135.1909 -157.1421 0.1357 -0.1978 3.6325

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