GENERAL INFO

Title: 000264479
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162879
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H18O3
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: -1187.60900293 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5309 5.0029 -1.1631 5.7261

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9241 -170.1369 -153.9075 -9.0888 5.7387 10.8951

JOB |

Energies

Energy Value Units
SCF Done: -1187.60902603 Eh
Zero-point correction 0.355639 Eh
Thermal correction to Energy 0.376364 Eh
Thermal correction to Enthalpy 0.377309 Eh
Thermal correction to Gibbs Free Energy 0.306776 Eh
Sum of electronic and zero-point Energies -1187.253387 Eh
Sum of electronic and thermal Energies -1187.232662 Eh
Sum of electronic and thermal Enthalpies -1187.231717 Eh
Sum of electronic and thermal Free Energies -1187.302250 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9182 4.7851 1.1690 5.7254

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6692 -168.0271 -153.8589 10.3013 6.5847 -10.2481

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