GENERAL INFO

Title: 000152093
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 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: -421.189995027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9791 2.5460 -0.7245 4.7792

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.9325 -54.2762 -55.5070 -4.7721 2.8669 1.1070

JOB |

Energies

Energy Value Units
SCF Done: -421.190026888 Eh
Zero-point correction 0.199142 Eh
Thermal correction to Energy 0.211008 Eh
Thermal correction to Enthalpy 0.211952 Eh
Thermal correction to Gibbs Free Energy 0.160184 Eh
Sum of electronic and zero-point Energies -420.990885 Eh
Sum of electronic and thermal Energies -420.979019 Eh
Sum of electronic and thermal Enthalpies -420.978075 Eh
Sum of electronic and thermal Free Energies -421.029842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3451 1.8396 0.7579 4.7790

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.6464 -52.9075 -55.4806 3.0611 3.0694 -0.4642

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