GENERAL INFO

Title: 000050205
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 21 N 3 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: -1390.57929201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4995 1.1097 1.0801 7.6577

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.4411 -155.6662 -181.6734 4.2873 2.1741 8.3142

JOB |

Energies

Energy Value Units
SCF Done: -1390.57920815 Eh
Zero-point correction 0.403673 Eh
Thermal correction to Energy 0.429800 Eh
Thermal correction to Enthalpy 0.430745 Eh
Thermal correction to Gibbs Free Energy 0.345242 Eh
Sum of electronic and zero-point Energies -1390.175536 Eh
Sum of electronic and thermal Energies -1390.149408 Eh
Sum of electronic and thermal Enthalpies -1390.148464 Eh
Sum of electronic and thermal Free Energies -1390.233966 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9566 7.0436 0.5265 7.6570

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2239 -177.7178 -182.1043 -17.7865 -5.0790 6.7694

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