GENERAL INFO

Title: 000044351
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 16 O 1
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: -1074.20806034 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1612 4.9907 -0.2228 5.4431

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3359 -151.2430 -163.8060 9.5879 0.0710 0.4294

JOB |

Energies

Energy Value Units
SCF Done: -1074.20807311 Eh
Zero-point correction 0.333266 Eh
Thermal correction to Energy 0.352998 Eh
Thermal correction to Enthalpy 0.353942 Eh
Thermal correction to Gibbs Free Energy 0.284907 Eh
Sum of electronic and zero-point Energies -1073.874807 Eh
Sum of electronic and thermal Energies -1073.855076 Eh
Sum of electronic and thermal Enthalpies -1073.854131 Eh
Sum of electronic and thermal Free Energies -1073.923166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2468 -4.9577 -0.0081 5.4431

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8485 -150.7896 -163.7605 10.2410 0.2607 -0.5058

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