GENERAL INFO

Title: 000191356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115204
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 N 2 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: -840.519790704 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8212 -0.2589 2.4362 3.7364

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5740 -95.3652 -112.3158 0.6112 -5.6384 -4.3685

JOB |

Energies

Energy Value Units
SCF Done: -840.519780383 Eh
Zero-point correction 0.308138 Eh
Thermal correction to Energy 0.327332 Eh
Thermal correction to Enthalpy 0.328276 Eh
Thermal correction to Gibbs Free Energy 0.259763 Eh
Sum of electronic and zero-point Energies -840.211642 Eh
Sum of electronic and thermal Energies -840.192448 Eh
Sum of electronic and thermal Enthalpies -840.191504 Eh
Sum of electronic and thermal Free Energies -840.260017 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6358 0.4221 -2.6144 3.7364

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.1105 -97.7930 -110.5821 -1.7086 6.3406 -5.6346

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