GENERAL INFO

Title: 000273533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H16O4
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: -1223.47718619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0034 -3.6601 -1.1446 3.8349

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4644 -170.6826 -153.0744 -0.0033 0.0001 -5.4235

JOB |

Energies

Energy Value Units
SCF Done: -1223.47720191 Eh
Zero-point correction 0.330980 Eh
Thermal correction to Energy 0.352260 Eh
Thermal correction to Enthalpy 0.353205 Eh
Thermal correction to Gibbs Free Energy 0.279068 Eh
Sum of electronic and zero-point Energies -1223.146222 Eh
Sum of electronic and thermal Energies -1223.124942 Eh
Sum of electronic and thermal Enthalpies -1223.123997 Eh
Sum of electronic and thermal Free Energies -1223.198134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0038 3.6842 1.0640 3.8348

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4641 -170.8204 -152.7595 0.0009 -0.0005 -4.8713

Report data Creative Commons License
This HTML file Creative Commons License