GENERAL INFO

Title: 000165809
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 N 2 O 4
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: -1144.85437718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5019 0.3882 3.8884 5.9613

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4269 -143.2912 -153.7408 13.2325 -4.0445 3.3828

JOB |

Energies

Energy Value Units
SCF Done: -1144.85434034 Eh
Zero-point correction 0.351831 Eh
Thermal correction to Energy 0.376279 Eh
Thermal correction to Enthalpy 0.377223 Eh
Thermal correction to Gibbs Free Energy 0.295369 Eh
Sum of electronic and zero-point Energies -1144.502509 Eh
Sum of electronic and thermal Energies -1144.478061 Eh
Sum of electronic and thermal Enthalpies -1144.477117 Eh
Sum of electronic and thermal Free Energies -1144.558972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4340 -3.3584 -2.1435 5.9611

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.3961 -152.2298 -141.6859 -11.1626 8.8499 -1.3908

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