GENERAL INFO

Title: 000168364
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/103112
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: -932.628218766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1553 -4.3728 5.4156 7.0558

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.2419 -115.4555 -109.5947 15.3324 8.3709 -4.8318

JOB |

Energies

Energy Value Units
SCF Done: -932.628263146 Eh
Zero-point correction 0.307954 Eh
Thermal correction to Energy 0.328070 Eh
Thermal correction to Enthalpy 0.329014 Eh
Thermal correction to Gibbs Free Energy 0.258842 Eh
Sum of electronic and zero-point Energies -932.320309 Eh
Sum of electronic and thermal Energies -932.300193 Eh
Sum of electronic and thermal Enthalpies -932.299249 Eh
Sum of electronic and thermal Free Energies -932.369422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4079 5.2980 4.4416 7.0554

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.8958 -116.0558 -111.6007 12.6046 -10.7498 5.5446

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