GENERAL INFO

Title: 000045272
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 23 N 3 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: -1049.20532301 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8948 -1.6078 0.0850 2.4865

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1367 -119.4505 -138.1177 11.0494 -2.6670 9.4013

JOB |

Energies

Energy Value Units
SCF Done: -1049.20524977 Eh
Zero-point correction 0.366156 Eh
Thermal correction to Energy 0.391725 Eh
Thermal correction to Enthalpy 0.392669 Eh
Thermal correction to Gibbs Free Energy 0.306041 Eh
Sum of electronic and zero-point Energies -1048.839093 Eh
Sum of electronic and thermal Energies -1048.813525 Eh
Sum of electronic and thermal Enthalpies -1048.812580 Eh
Sum of electronic and thermal Free Energies -1048.899209 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0874 1.3428 -0.1557 2.4869

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9257 -121.2119 -138.8495 -7.2810 2.0341 8.9531

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