GENERAL INFO

Title: 000033508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21846
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -1159.98218762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2798 -4.3874 -1.6465 4.6945

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8986 -130.5709 -140.4543 -33.7153 -8.8438 -0.5528

JOB |

Energies

Energy Value Units
SCF Done: -1159.98218779 Eh
Zero-point correction 0.334934 Eh
Thermal correction to Energy 0.358385 Eh
Thermal correction to Enthalpy 0.359329 Eh
Thermal correction to Gibbs Free Energy 0.281047 Eh
Sum of electronic and zero-point Energies -1159.647254 Eh
Sum of electronic and thermal Energies -1159.623803 Eh
Sum of electronic and thermal Enthalpies -1159.622859 Eh
Sum of electronic and thermal Free Energies -1159.701141 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2958 4.4344 -1.5114 4.6943

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.8424 -130.6431 -140.6389 -33.5887 7.4492 1.3931

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