GENERAL INFO

Title: 000278725
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176746
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: -1143.84197161 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2039 1.2513 -3.0866 3.5415

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5114 -145.3537 -142.1871 6.5303 -10.8276 1.4540

JOB |

Energies

Energy Value Units
SCF Done: -1143.84195017 Eh
Zero-point correction 0.334798 Eh
Thermal correction to Energy 0.357174 Eh
Thermal correction to Enthalpy 0.358119 Eh
Thermal correction to Gibbs Free Energy 0.281425 Eh
Sum of electronic and zero-point Energies -1143.507152 Eh
Sum of electronic and thermal Energies -1143.484776 Eh
Sum of electronic and thermal Enthalpies -1143.483832 Eh
Sum of electronic and thermal Free Energies -1143.560525 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2346 -1.2390 3.0797 3.5418

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5338 -145.0121 -142.5357 -6.9665 10.4176 1.2474

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