GENERAL INFO

Title: 000145471
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 16 N 2 O 2
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: -611.690488600 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2777 -0.3339 0.2941 5.2964

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3109 -74.9893 -75.5666 0.6882 0.1452 -1.1026

JOB |

Energies

Energy Value Units
SCF Done: -611.690505087 Eh
Zero-point correction 0.242859 Eh
Thermal correction to Energy 0.257431 Eh
Thermal correction to Enthalpy 0.258375 Eh
Thermal correction to Gibbs Free Energy 0.200707 Eh
Sum of electronic and zero-point Energies -611.447646 Eh
Sum of electronic and thermal Energies -611.433074 Eh
Sum of electronic and thermal Enthalpies -611.432130 Eh
Sum of electronic and thermal Free Energies -611.489798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2659 -0.4785 0.3044 5.2963

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9258 -74.9677 -75.5464 0.3338 0.2572 -1.1075

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