GENERAL INFO

Title: 000170951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 N 2 O 1
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: -460.420733220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9199 1.3936 -0.4198 1.7218

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1305 -57.5309 -61.0796 -3.6306 3.5004 1.4202

JOB |

Energies

Energy Value Units
SCF Done: -460.420682530 Eh
Zero-point correction 0.230705 Eh
Thermal correction to Energy 0.241812 Eh
Thermal correction to Enthalpy 0.242757 Eh
Thermal correction to Gibbs Free Energy 0.193977 Eh
Sum of electronic and zero-point Energies -460.189977 Eh
Sum of electronic and thermal Energies -460.178870 Eh
Sum of electronic and thermal Enthalpies -460.177926 Eh
Sum of electronic and thermal Free Energies -460.226706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9502 -1.2012 -0.7868 1.7219

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0622 -57.1916 -61.5445 -3.0145 -4.3027 -0.3781

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