GENERAL INFO

Title: 000255498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/156479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H18N2O6
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: -1293.96200970 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9158 3.4137 -1.5964 4.7648

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7442 -158.6508 -166.8193 -15.7149 42.9909 7.4184

JOB |

Energies

Energy Value Units
SCF Done: -1293.96200396 Eh
Zero-point correction 0.338851 Eh
Thermal correction to Energy 0.364641 Eh
Thermal correction to Enthalpy 0.365585 Eh
Thermal correction to Gibbs Free Energy 0.278720 Eh
Sum of electronic and zero-point Energies -1293.623153 Eh
Sum of electronic and thermal Energies -1293.597363 Eh
Sum of electronic and thermal Enthalpies -1293.596419 Eh
Sum of electronic and thermal Free Energies -1293.683284 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5214 2.9944 1.1547 4.7645

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2807 -155.0367 -157.2231 -44.4892 18.3578 4.3946

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