GENERAL INFO

Title: 000282424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191293
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H20O2
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: -1113.67918984 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9227 -0.8004 0.0095 1.2215

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8483 -159.7895 -144.6457 -2.2647 4.8001 -1.5042

JOB |

Energies

Energy Value Units
SCF Done: -1113.67920813 Eh
Zero-point correction 0.376225 Eh
Thermal correction to Energy 0.397121 Eh
Thermal correction to Enthalpy 0.398066 Eh
Thermal correction to Gibbs Free Energy 0.326252 Eh
Sum of electronic and zero-point Energies -1113.302984 Eh
Sum of electronic and thermal Energies -1113.282087 Eh
Sum of electronic and thermal Enthalpies -1113.281142 Eh
Sum of electronic and thermal Free Energies -1113.352956 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9314 -0.7903 -0.0169 1.2216

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.9588 -159.4863 -144.6602 -2.4471 4.7334 -1.9437

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