GENERAL INFO

Title: 000020005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 21 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -652.532988775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.2310 0.6653 0.4856 8.2721

Quadrupole moment

XX YY ZZ XY XZ YZ
-17.4912 -83.5711 -71.8335 -4.8388 -0.2343 -0.3064

JOB |

Energies

Energy Value Units
SCF Done: -652.532977914 Eh
Zero-point correction 0.310998 Eh
Thermal correction to Energy 0.326784 Eh
Thermal correction to Enthalpy 0.327729 Eh
Thermal correction to Gibbs Free Energy 0.266567 Eh
Sum of electronic and zero-point Energies -652.221980 Eh
Sum of electronic and thermal Energies -652.206193 Eh
Sum of electronic and thermal Enthalpies -652.205249 Eh
Sum of electronic and thermal Free Energies -652.266411 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3943 -0.8347 -0.9658 6.5205

Quadrupole moment

XX YY ZZ XY XZ YZ
-22.4991 -77.0031 -78.7901 3.4123 0.6191 6.3188

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