GENERAL INFO

Title: 000076417
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 20 N 2 O 3
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: -689.203678989 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0024 1.5439 0.0003 1.5439

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6023 -92.3399 -84.9803 0.0296 5.7195 -0.0606

JOB |

Energies

Energy Value Units
SCF Done: -689.203671077 Eh
Zero-point correction 0.290686 Eh
Thermal correction to Energy 0.308725 Eh
Thermal correction to Enthalpy 0.309669 Eh
Thermal correction to Gibbs Free Energy 0.241095 Eh
Sum of electronic and zero-point Energies -688.912985 Eh
Sum of electronic and thermal Energies -688.894946 Eh
Sum of electronic and thermal Enthalpies -688.894002 Eh
Sum of electronic and thermal Free Energies -688.962576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0029 -1.5438 -0.0106 1.5438

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3181 -92.2950 -85.2642 0.0549 -5.1249 0.0126

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