GENERAL INFO

Title: 000044915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28500
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -459.247520043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3738 -0.1326 -4.6596 4.6764

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6203 -61.2562 -65.2198 -2.8614 -9.0722 -1.9563

JOB |

Energies

Energy Value Units
SCF Done: -459.247542254 Eh
Zero-point correction 0.207037 Eh
Thermal correction to Energy 0.218466 Eh
Thermal correction to Enthalpy 0.219410 Eh
Thermal correction to Gibbs Free Energy 0.168098 Eh
Sum of electronic and zero-point Energies -459.040505 Eh
Sum of electronic and thermal Energies -459.029077 Eh
Sum of electronic and thermal Enthalpies -459.028132 Eh
Sum of electronic and thermal Free Energies -459.079444 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3406 1.3891 -4.4520 4.6762

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.5182 -62.1386 -64.3633 -5.1716 8.0196 2.1005

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