GENERAL INFO

Title: 000256778
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162309
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H20N2O4
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: -1144.97134086 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2945 3.6119 1.6953 5.1744

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0442 -135.0042 -150.9582 1.7778 2.9095 1.7633

JOB |

Energies

Energy Value Units
SCF Done: -1144.97134272 Eh
Zero-point correction 0.355503 Eh
Thermal correction to Energy 0.379032 Eh
Thermal correction to Enthalpy 0.379976 Eh
Thermal correction to Gibbs Free Energy 0.299889 Eh
Sum of electronic and zero-point Energies -1144.615839 Eh
Sum of electronic and thermal Energies -1144.592311 Eh
Sum of electronic and thermal Enthalpies -1144.591367 Eh
Sum of electronic and thermal Free Energies -1144.671454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3066 3.5232 -1.8514 5.1744

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2393 -135.3967 -150.7000 -1.9400 2.8235 -2.4502

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