GENERAL INFO

Title: 000069781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 18 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: -1149.48885759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0388 0.3797 -0.7867 1.3573

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7379 -142.5692 -147.1489 -4.1087 -3.8723 2.0950

JOB |

Energies

Energy Value Units
SCF Done: -1149.48878936 Eh
Zero-point correction 0.346880 Eh
Thermal correction to Energy 0.368936 Eh
Thermal correction to Enthalpy 0.369880 Eh
Thermal correction to Gibbs Free Energy 0.291607 Eh
Sum of electronic and zero-point Energies -1149.141909 Eh
Sum of electronic and thermal Energies -1149.119854 Eh
Sum of electronic and thermal Enthalpies -1149.118910 Eh
Sum of electronic and thermal Free Energies -1149.197182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9172 0.7382 0.6745 1.3569

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.7178 -146.0806 -141.6770 -0.1297 -1.3159 -3.0335

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