GENERAL INFO

Title: 000086400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53748
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 17 N 3 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: -1387.08358854 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1144 -3.7864 -0.8054 6.4143

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.6922 -176.0623 -165.7316 4.9633 -0.2581 -5.6795

JOB |

Energies

Energy Value Units
SCF Done: -1387.08352787 Eh
Zero-point correction 0.343301 Eh
Thermal correction to Energy 0.371029 Eh
Thermal correction to Enthalpy 0.371973 Eh
Thermal correction to Gibbs Free Energy 0.281784 Eh
Sum of electronic and zero-point Energies -1386.740227 Eh
Sum of electronic and thermal Energies -1386.712499 Eh
Sum of electronic and thermal Enthalpies -1386.711555 Eh
Sum of electronic and thermal Free Energies -1386.801743 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4401 -3.3156 -0.7451 6.4143

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0222 -174.5848 -166.0768 9.3187 1.9131 -5.8010

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