GENERAL INFO

Title: 000277606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H21N3O
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: -632.291336093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6936 -1.7308 -5.3914 5.9103

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4602 -87.9202 -87.3174 -5.3573 13.1151 -5.1733

JOB |

Energies

Energy Value Units
SCF Done: -632.291215884 Eh
Zero-point correction 0.303612 Eh
Thermal correction to Energy 0.321105 Eh
Thermal correction to Enthalpy 0.322050 Eh
Thermal correction to Gibbs Free Energy 0.256656 Eh
Sum of electronic and zero-point Energies -631.987604 Eh
Sum of electronic and thermal Energies -631.970110 Eh
Sum of electronic and thermal Enthalpies -631.969166 Eh
Sum of electronic and thermal Free Energies -632.034560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9907 2.1872 5.1174 5.9105

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2254 -88.6192 -88.9193 3.9755 -12.9028 -4.3161

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