GENERAL INFO

Title: 000083668
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55275
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: -1293.85573870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5596 0.2450 1.5257 2.1955

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.3909 -158.2475 -159.1179 -9.4799 12.9408 1.3333

JOB |

Energies

Energy Value Units
SCF Done: -1293.85572594 Eh
Zero-point correction 0.326251 Eh
Thermal correction to Energy 0.349238 Eh
Thermal correction to Enthalpy 0.350182 Eh
Thermal correction to Gibbs Free Energy 0.274100 Eh
Sum of electronic and zero-point Energies -1293.529475 Eh
Sum of electronic and thermal Energies -1293.506488 Eh
Sum of electronic and thermal Enthalpies -1293.505544 Eh
Sum of electronic and thermal Free Energies -1293.581626 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5769 -0.2330 -1.5098 2.1956

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.4975 -158.0298 -159.4343 10.1560 -12.2556 1.2666

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