GENERAL INFO

Title: 000103040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83889
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 18 N 2 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: -1296.07242660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2275 0.0596 0.0327 4.2280

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6569 -159.6140 -169.3102 14.8533 1.6729 2.7572

JOB |

Energies

Energy Value Units
SCF Done: -1296.07245372 Eh
Zero-point correction 0.357616 Eh
Thermal correction to Energy 0.382245 Eh
Thermal correction to Enthalpy 0.383189 Eh
Thermal correction to Gibbs Free Energy 0.301347 Eh
Sum of electronic and zero-point Energies -1295.714837 Eh
Sum of electronic and thermal Energies -1295.690209 Eh
Sum of electronic and thermal Enthalpies -1295.689265 Eh
Sum of electronic and thermal Free Energies -1295.771107 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2261 0.1050 -0.0747 4.2281

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.7133 -159.1711 -169.4858 14.8503 0.1710 2.1237

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