GENERAL INFO

Title: 000132234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 N 2 O 2
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: -573.696389446 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0598 -1.0559 0.9174 5.2496

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0428 -78.6933 -77.4079 9.5106 -5.4367 5.2747

JOB |

Energies

Energy Value Units
SCF Done: -573.696394193 Eh
Zero-point correction 0.238066 Eh
Thermal correction to Energy 0.252730 Eh
Thermal correction to Enthalpy 0.253674 Eh
Thermal correction to Gibbs Free Energy 0.195818 Eh
Sum of electronic and zero-point Energies -573.458329 Eh
Sum of electronic and thermal Energies -573.443664 Eh
Sum of electronic and thermal Enthalpies -573.442720 Eh
Sum of electronic and thermal Free Energies -573.500576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1084 1.2059 0.0885 5.2496

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0919 -82.0949 -72.7345 -10.4166 -0.8522 0.1650

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