GENERAL INFO

Title: 000190802
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114096
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 17 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: -1278.83127759 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.8406 1.9100 0.0124 7.1022

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.7576 -147.1707 -168.4253 45.5497 -0.1581 0.9589

JOB |

Energies

Energy Value Units
SCF Done: -1278.83130678 Eh
Zero-point correction 0.345551 Eh
Thermal correction to Energy 0.369728 Eh
Thermal correction to Enthalpy 0.370672 Eh
Thermal correction to Gibbs Free Energy 0.292006 Eh
Sum of electronic and zero-point Energies -1278.485756 Eh
Sum of electronic and thermal Energies -1278.461579 Eh
Sum of electronic and thermal Enthalpies -1278.460634 Eh
Sum of electronic and thermal Free Energies -1278.539301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8658 1.8163 -0.0511 7.1021

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.0578 -146.0538 -168.2839 -44.8201 1.6449 -2.1675

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