GENERAL INFO

Title: 000206216
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18N2O4
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: -1143.68713231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8082 -4.7357 1.3761 5.6750

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4297 -141.1366 -146.9881 3.8978 -7.8601 -2.7427

JOB |

Energies

Energy Value Units
SCF Done: -1143.68716957 Eh
Zero-point correction 0.335562 Eh
Thermal correction to Energy 0.356208 Eh
Thermal correction to Enthalpy 0.357152 Eh
Thermal correction to Gibbs Free Energy 0.285754 Eh
Sum of electronic and zero-point Energies -1143.351607 Eh
Sum of electronic and thermal Energies -1143.330962 Eh
Sum of electronic and thermal Enthalpies -1143.330018 Eh
Sum of electronic and thermal Free Energies -1143.401415 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9584 -5.3265 -0.0461 5.6753

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.3007 -140.4273 -149.5734 -4.6348 -6.1457 1.9987

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