GENERAL INFO

Title: 000299365
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H19N3O4
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: -1046.84202351 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9127 3.2033 2.0468 3.9094

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2924 -128.6232 -122.3663 -7.2359 -10.2006 -0.7125

JOB |

Energies

Energy Value Units
SCF Done: -1046.84201367 Eh
Zero-point correction 0.328565 Eh
Thermal correction to Energy 0.349762 Eh
Thermal correction to Enthalpy 0.350706 Eh
Thermal correction to Gibbs Free Energy 0.273285 Eh
Sum of electronic and zero-point Energies -1046.513449 Eh
Sum of electronic and thermal Energies -1046.492252 Eh
Sum of electronic and thermal Enthalpies -1046.491308 Eh
Sum of electronic and thermal Free Energies -1046.568729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7582 -3.7673 0.7176 3.9093

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9990 -127.6774 -122.1098 -9.8394 6.5048 -2.3256

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