GENERAL INFO

Title: 000109437
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 23 N 3 O 3
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: -783.691210222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1985 0.9241 2.6118 3.0186

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2199 -105.9735 -94.9513 -3.7029 5.6255 -14.7763

JOB |

Energies

Energy Value Units
SCF Done: -783.691221545 Eh
Zero-point correction 0.336046 Eh
Thermal correction to Energy 0.355483 Eh
Thermal correction to Enthalpy 0.356427 Eh
Thermal correction to Gibbs Free Energy 0.286336 Eh
Sum of electronic and zero-point Energies -783.355176 Eh
Sum of electronic and thermal Energies -783.335738 Eh
Sum of electronic and thermal Enthalpies -783.334794 Eh
Sum of electronic and thermal Free Energies -783.404885 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9946 0.9789 -2.6772 3.0191

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.4300 -102.7715 -97.0609 2.8167 2.4849 16.0555

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