GENERAL INFO

Title: 000078430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53350
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 16 N 2 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: -1293.94132237 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8995 0.1243 0.6971 2.0272

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0783 -141.9177 -161.5246 34.4718 14.8795 10.2555

JOB |

Energies

Energy Value Units
SCF Done: -1293.94130963 Eh
Zero-point correction 0.326918 Eh
Thermal correction to Energy 0.349690 Eh
Thermal correction to Enthalpy 0.350634 Eh
Thermal correction to Gibbs Free Energy 0.275961 Eh
Sum of electronic and zero-point Energies -1293.614392 Eh
Sum of electronic and thermal Energies -1293.591620 Eh
Sum of electronic and thermal Enthalpies -1293.590675 Eh
Sum of electronic and thermal Free Energies -1293.665349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8949 0.3383 -0.6355 2.0271

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.7341 -137.3817 -165.5514 -37.2526 4.0092 -3.0008

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