GENERAL INFO

Title: 000232881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135823
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: -1113.60675970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0521 -2.1685 -0.6966 2.2782

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.0153 -158.2225 -146.4348 5.0162 -14.2235 -4.6355

JOB |

Energies

Energy Value Units
SCF Done: -1113.60676624 Eh
Zero-point correction 0.371540 Eh
Thermal correction to Energy 0.392908 Eh
Thermal correction to Enthalpy 0.393852 Eh
Thermal correction to Gibbs Free Energy 0.322250 Eh
Sum of electronic and zero-point Energies -1113.235226 Eh
Sum of electronic and thermal Energies -1113.213858 Eh
Sum of electronic and thermal Enthalpies -1113.212914 Eh
Sum of electronic and thermal Free Energies -1113.284516 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0172 2.2775 -0.0216 2.2777

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7867 -159.6806 -142.0576 0.0620 15.3567 0.0644

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