GENERAL INFO

Title: 000047029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30633
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -535.985667943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5735 -2.7722 -0.0953 11.9013

Quadrupole moment

XX YY ZZ XY XZ YZ
-7.5262 -61.1952 -60.5023 -13.2225 -0.3810 -0.0316

JOB |

Energies

Energy Value Units
SCF Done: -535.985670926 Eh
Zero-point correction 0.247377 Eh
Thermal correction to Energy 0.261227 Eh
Thermal correction to Enthalpy 0.262172 Eh
Thermal correction to Gibbs Free Energy 0.205267 Eh
Sum of electronic and zero-point Energies -535.738294 Eh
Sum of electronic and thermal Energies -535.724443 Eh
Sum of electronic and thermal Enthalpies -535.723499 Eh
Sum of electronic and thermal Free Energies -535.780404 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.1368 -2.6112 0.0049 11.4389

Quadrupole moment

XX YY ZZ XY XZ YZ
-9.7653 -61.2045 -60.5009 13.9759 -0.0008 -0.0169

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