GENERAL INFO

Title: 000226222
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134054
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: -1223.48644806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5417 0.0036 -0.0011 2.5417

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.5367 -151.1848 -158.7472 -0.0308 0.0011 7.3926

JOB |

Energies

Energy Value Units
SCF Done: -1223.48623834 Eh
Zero-point correction 0.329437 Eh
Thermal correction to Energy 0.351034 Eh
Thermal correction to Enthalpy 0.351978 Eh
Thermal correction to Gibbs Free Energy 0.276245 Eh
Sum of electronic and zero-point Energies -1223.156801 Eh
Sum of electronic and thermal Energies -1223.135205 Eh
Sum of electronic and thermal Enthalpies -1223.134260 Eh
Sum of electronic and thermal Free Energies -1223.209994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5410 0.0014 -0.0008 2.5410

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1488 -153.3897 -156.5473 -0.0063 -0.0076 8.1498

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