GENERAL INFO

Title: 000044372
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 16
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: -884.896823683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7607 0.1447 -0.0004 0.7744

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2764 -114.1170 -143.4414 -1.1977 0.0012 -0.4525

JOB |

Energies

Energy Value Units
SCF Done: -884.896820398 Eh
Zero-point correction 0.310677 Eh
Thermal correction to Energy 0.327622 Eh
Thermal correction to Enthalpy 0.328567 Eh
Thermal correction to Gibbs Free Energy 0.265941 Eh
Sum of electronic and zero-point Energies -884.586144 Eh
Sum of electronic and thermal Energies -884.569198 Eh
Sum of electronic and thermal Enthalpies -884.568254 Eh
Sum of electronic and thermal Free Energies -884.630879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7613 -0.1416 0.0015 0.7744

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3686 -114.1203 -143.4484 -1.1582 0.0009 0.0018

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