GENERAL INFO

Title: 000152199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 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: -932.697919073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1943 -2.0768 0.3077 3.8225

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.6276 -109.5805 -112.2771 -0.8858 17.9285 1.7588

JOB |

Energies

Energy Value Units
SCF Done: -932.697845470 Eh
Zero-point correction 0.312895 Eh
Thermal correction to Energy 0.331625 Eh
Thermal correction to Enthalpy 0.332569 Eh
Thermal correction to Gibbs Free Energy 0.262099 Eh
Sum of electronic and zero-point Energies -932.384950 Eh
Sum of electronic and thermal Energies -932.366221 Eh
Sum of electronic and thermal Enthalpies -932.365277 Eh
Sum of electronic and thermal Free Energies -932.435747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3240 1.8847 0.1052 3.8226

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.9479 -109.9214 -114.3978 -1.5469 -18.5360 -2.8156

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