GENERAL INFO

Title: 000220513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H14O2
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: -1072.00406205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4784 0.0007 0.0000 0.4784

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3711 -141.2916 -150.3684 -0.0074 -0.0003 0.0013

JOB |

Energies

Energy Value Units
SCF Done: -1072.00406205 Eh
Zero-point correction 0.302940 Eh
Thermal correction to Energy 0.321090 Eh
Thermal correction to Enthalpy 0.322034 Eh
Thermal correction to Gibbs Free Energy 0.256889 Eh
Sum of electronic and zero-point Energies -1071.701122 Eh
Sum of electronic and thermal Energies -1071.682972 Eh
Sum of electronic and thermal Enthalpies -1071.682028 Eh
Sum of electronic and thermal Free Energies -1071.747173 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4784 0.0005 0.0000 0.4784

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3762 -141.2916 -150.3684 -0.0014 0.0000 -0.0016

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