GENERAL INFO

Title: 000060788
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -970.710881974 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1249 6.0906 1.5540 7.0196

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2335 -129.4016 -118.8092 -4.7865 11.3908 -1.9894

JOB |

Energies

Energy Value Units
SCF Done: -970.710845233 Eh
Zero-point correction 0.314478 Eh
Thermal correction to Energy 0.335979 Eh
Thermal correction to Enthalpy 0.336923 Eh
Thermal correction to Gibbs Free Energy 0.259346 Eh
Sum of electronic and zero-point Energies -970.396367 Eh
Sum of electronic and thermal Energies -970.374866 Eh
Sum of electronic and thermal Enthalpies -970.373922 Eh
Sum of electronic and thermal Free Energies -970.451499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0659 6.2966 0.4801 7.0197

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0114 -127.9946 -118.7576 -3.6680 11.5346 -0.2486

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