GENERAL INFO

Title: 000194543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115439
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 18 N 2 O 6
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: -1446.31208331 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4243 -2.2016 -7.8642 8.5188

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1480 -158.4189 -199.5807 9.1038 7.0419 -4.6103

JOB |

Energies

Energy Value Units
SCF Done: -1446.31208936 Eh
Zero-point correction 0.364977 Eh
Thermal correction to Energy 0.391838 Eh
Thermal correction to Enthalpy 0.392782 Eh
Thermal correction to Gibbs Free Energy 0.306042 Eh
Sum of electronic and zero-point Energies -1445.947113 Eh
Sum of electronic and thermal Energies -1445.920251 Eh
Sum of electronic and thermal Enthalpies -1445.919307 Eh
Sum of electronic and thermal Free Energies -1446.006048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4763 1.9429 -7.9160 8.5188

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5291 -158.1325 -199.7260 8.6081 -6.1110 3.0939

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