GENERAL INFO

Title: 000220021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128454
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H14O3
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: -1147.16594387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -7.9757 0.0013 7.9757

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5538 -172.1556 -142.5058 0.0008 0.0053 0.0247

JOB |

Energies

Energy Value Units
SCF Done: -1147.16594386 Eh
Zero-point correction 0.303659 Eh
Thermal correction to Energy 0.322690 Eh
Thermal correction to Enthalpy 0.323635 Eh
Thermal correction to Gibbs Free Energy 0.255709 Eh
Sum of electronic and zero-point Energies -1146.862285 Eh
Sum of electronic and thermal Energies -1146.843253 Eh
Sum of electronic and thermal Enthalpies -1146.842309 Eh
Sum of electronic and thermal Free Energies -1146.910235 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 7.9757 0.0039 7.9757

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.5538 -171.5821 -142.5059 0.0000 -0.0047 -0.0380

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