GENERAL INFO

Title: 000054312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34854
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 16 O 3
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: -1148.33027267 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6577 2.8787 2.1857 3.9765

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.7246 -136.3159 -165.6095 -12.8466 -5.0586 -9.8751

JOB |

Energies

Energy Value Units
SCF Done: -1148.33027525 Eh
Zero-point correction 0.329649 Eh
Thermal correction to Energy 0.349523 Eh
Thermal correction to Enthalpy 0.350467 Eh
Thermal correction to Gibbs Free Energy 0.281943 Eh
Sum of electronic and zero-point Energies -1148.000626 Eh
Sum of electronic and thermal Energies -1147.980753 Eh
Sum of electronic and thermal Enthalpies -1147.979809 Eh
Sum of electronic and thermal Free Energies -1148.048332 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6679 2.8540 2.2103 3.9765

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1976 -136.1257 -165.7312 -12.3937 -5.1300 -9.3256

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