GENERAL INFO

Title: 000164497
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100573
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: -1148.33727588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1124 -0.8372 -1.8074 2.2815

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8486 -135.0847 -166.0262 -4.9992 -11.1713 -3.0761

JOB |

Energies

Energy Value Units
SCF Done: -1148.33728893 Eh
Zero-point correction 0.329883 Eh
Thermal correction to Energy 0.349441 Eh
Thermal correction to Enthalpy 0.350385 Eh
Thermal correction to Gibbs Free Energy 0.283088 Eh
Sum of electronic and zero-point Energies -1148.007406 Eh
Sum of electronic and thermal Energies -1147.987848 Eh
Sum of electronic and thermal Enthalpies -1147.986904 Eh
Sum of electronic and thermal Free Energies -1148.054201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1363 -0.8452 1.7887 2.2814

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8175 -134.9862 -165.8343 5.1810 -10.9727 3.4053

Report data Creative Commons License
This HTML file Creative Commons License