GENERAL INFO

Title: 000022600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19019
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: -460.443264843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2454 -0.8467 -4.4158 4.6655

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.0175 -61.9836 -65.5278 1.9530 1.0298 -2.9086

JOB |

Energies

Energy Value Units
SCF Done: -460.443249760 Eh
Zero-point correction 0.226752 Eh
Thermal correction to Energy 0.239897 Eh
Thermal correction to Enthalpy 0.240841 Eh
Thermal correction to Gibbs Free Energy 0.186317 Eh
Sum of electronic and zero-point Energies -460.216497 Eh
Sum of electronic and thermal Energies -460.203353 Eh
Sum of electronic and thermal Enthalpies -460.202408 Eh
Sum of electronic and thermal Free Energies -460.256932 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2244 -0.3022 -4.4918 4.6655

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.9481 -60.7848 -66.8848 1.5804 -1.4788 2.1547

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