GENERAL INFO

Title: 000127628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66580
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 28 H 19 N 1 O 5
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: -1507.25619883 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1647 1.3092 -1.4235 2.2576

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.3775 -185.3945 -201.5801 9.1887 3.2089 5.9306

JOB |

Energies

Energy Value Units
SCF Done: -1507.25618078 Eh
Zero-point correction 0.394945 Eh
Thermal correction to Energy 0.422589 Eh
Thermal correction to Enthalpy 0.423533 Eh
Thermal correction to Gibbs Free Energy 0.331578 Eh
Sum of electronic and zero-point Energies -1506.861235 Eh
Sum of electronic and thermal Energies -1506.833592 Eh
Sum of electronic and thermal Enthalpies -1506.832648 Eh
Sum of electronic and thermal Free Energies -1506.924603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1909 1.1036 1.5685 2.2575

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.8387 -197.8617 -188.7187 -5.4261 8.6804 -9.0832

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