GENERAL INFO

Title: 000285955
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178905
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H22O4
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: -1265.15084613 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1002 -0.8876 1.6081 2.1410

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.9522 -167.4226 -162.5516 0.8620 3.6252 2.8920

JOB |

Energies

Energy Value Units
SCF Done: -1265.15084263 Eh
Zero-point correction 0.402263 Eh
Thermal correction to Energy 0.426550 Eh
Thermal correction to Enthalpy 0.427494 Eh
Thermal correction to Gibbs Free Energy 0.352757 Eh
Sum of electronic and zero-point Energies -1264.748579 Eh
Sum of electronic and thermal Energies -1264.724293 Eh
Sum of electronic and thermal Enthalpies -1264.723348 Eh
Sum of electronic and thermal Free Energies -1264.798086 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4070 -0.0026 -1.6161 2.1427

Quadrupole moment

XX YY ZZ XY XZ YZ
-166.2417 -168.0808 -162.4610 -0.0114 -4.5906 0.0276

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