GENERAL INFO

Title: 000278724
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176753
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: -1143.84339684 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6631 2.1015 -3.5545 4.1822

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2079 -141.7096 -141.1940 -3.7854 -10.5525 6.2321

JOB |

Energies

Energy Value Units
SCF Done: -1143.84335516 Eh
Zero-point correction 0.334632 Eh
Thermal correction to Energy 0.357026 Eh
Thermal correction to Enthalpy 0.357971 Eh
Thermal correction to Gibbs Free Energy 0.280470 Eh
Sum of electronic and zero-point Energies -1143.508723 Eh
Sum of electronic and thermal Energies -1143.486329 Eh
Sum of electronic and thermal Enthalpies -1143.485385 Eh
Sum of electronic and thermal Free Energies -1143.562885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4104 -1.8953 3.7051 4.1819

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2587 -141.6292 -141.4994 3.7870 10.3908 5.5464

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