GENERAL INFO

Title: 000056363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36517
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -459.565567031 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4964 4.3076 -1.2684 6.3547

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7523 -44.8318 -53.6342 13.2443 1.9538 0.9080

JOB |

Energies

Energy Value Units
SCF Done: -459.565570413 Eh
Zero-point correction 0.218858 Eh
Thermal correction to Energy 0.231433 Eh
Thermal correction to Enthalpy 0.232377 Eh
Thermal correction to Gibbs Free Energy 0.179470 Eh
Sum of electronic and zero-point Energies -459.346713 Eh
Sum of electronic and thermal Energies -459.334137 Eh
Sum of electronic and thermal Enthalpies -459.333193 Eh
Sum of electronic and thermal Free Energies -459.386101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5197 4.2518 1.1846 5.6453

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.2579 -46.6868 -53.0462 -14.5475 2.9148 -2.0634

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