GENERAL INFO

Title: 000299261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188260
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H20O4
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: -1263.94349943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6588 4.5587 -1.7287 5.5533

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.3575 -188.0204 -150.9713 -0.3509 5.6535 1.8712

JOB |

Energies

Energy Value Units
SCF Done: -1263.94345107 Eh
Zero-point correction 0.382712 Eh
Thermal correction to Energy 0.405683 Eh
Thermal correction to Enthalpy 0.406627 Eh
Thermal correction to Gibbs Free Energy 0.331927 Eh
Sum of electronic and zero-point Energies -1263.560739 Eh
Sum of electronic and thermal Energies -1263.537768 Eh
Sum of electronic and thermal Enthalpies -1263.536824 Eh
Sum of electronic and thermal Free Energies -1263.611524 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7981 0.8747 -4.7159 5.5529

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.6900 -152.3584 -187.5982 5.1969 -3.0527 -5.8737

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