GENERAL INFO

Title: 000104375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83170
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 19 N 1 O 4
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: -1394.13099964 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5524 -3.4227 4.9716 6.2323

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3604 -175.5255 -194.5993 5.9137 -31.1295 3.3205

JOB |

Energies

Energy Value Units
SCF Done: -1394.13102635 Eh
Zero-point correction 0.385964 Eh
Thermal correction to Energy 0.411483 Eh
Thermal correction to Enthalpy 0.412427 Eh
Thermal correction to Gibbs Free Energy 0.324732 Eh
Sum of electronic and zero-point Energies -1393.745062 Eh
Sum of electronic and thermal Energies -1393.719544 Eh
Sum of electronic and thermal Enthalpies -1393.718599 Eh
Sum of electronic and thermal Free Energies -1393.806294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5604 -5.9783 0.8201 6.2328

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.6188 -188.7428 -180.4124 26.7638 -16.9265 8.3784

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