GENERAL INFO

Title: 000207001
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123729
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18N2O4
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: -1181.74240310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6659 5.8638 -0.4243 5.9167

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9691 -159.9217 -153.7786 13.1061 -1.5983 0.5297

JOB |

Energies

Energy Value Units
SCF Done: -1181.74239051 Eh
Zero-point correction 0.336247 Eh
Thermal correction to Energy 0.359471 Eh
Thermal correction to Enthalpy 0.360415 Eh
Thermal correction to Gibbs Free Energy 0.281401 Eh
Sum of electronic and zero-point Energies -1181.406144 Eh
Sum of electronic and thermal Energies -1181.382920 Eh
Sum of electronic and thermal Enthalpies -1181.381976 Eh
Sum of electronic and thermal Free Energies -1181.460990 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2775 -5.5506 -2.0317 5.9173

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.8987 -156.2690 -154.3728 -16.9245 -5.3284 -1.3413

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