GENERAL INFO

Title: 000234452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138174
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H16O4
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: -1185.45704339 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4743 -2.4117 0.2937 2.4754

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.9309 -151.1537 -145.9443 0.7607 2.4683 -0.0206

JOB |

Energies

Energy Value Units
SCF Done: -1185.45712150 Eh
Zero-point correction 0.326267 Eh
Thermal correction to Energy 0.347656 Eh
Thermal correction to Enthalpy 0.348601 Eh
Thermal correction to Gibbs Free Energy 0.272127 Eh
Sum of electronic and zero-point Energies -1185.130854 Eh
Sum of electronic and thermal Energies -1185.109465 Eh
Sum of electronic and thermal Enthalpies -1185.108521 Eh
Sum of electronic and thermal Free Energies -1185.184994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5214 1.4390 1.9457 2.4756

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.7996 -148.2190 -148.4589 1.9328 -0.2743 -2.2295

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