GENERAL INFO

Title: 000059339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37764
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 N 3 O 5
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: -1274.08296522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2899 -7.4444 -3.6186 8.2824

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8965 -169.9763 -158.8096 -5.6667 -8.8738 -8.4466

JOB |

Energies

Energy Value Units
SCF Done: -1274.08291896 Eh
Zero-point correction 0.354218 Eh
Thermal correction to Energy 0.378246 Eh
Thermal correction to Enthalpy 0.379190 Eh
Thermal correction to Gibbs Free Energy 0.299811 Eh
Sum of electronic and zero-point Energies -1273.728701 Eh
Sum of electronic and thermal Energies -1273.704673 Eh
Sum of electronic and thermal Enthalpies -1273.703729 Eh
Sum of electronic and thermal Free Energies -1273.783108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1100 -7.1919 -3.9558 8.2827

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.3881 -166.8930 -159.9175 -8.7650 -10.0241 -7.7409

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