GENERAL INFO

Title: 000269910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174068
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H16N3OP
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: -818.204045069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5559 -0.6261 -3.3140 3.7142

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0469 -70.9515 -84.9911 -0.6322 -2.7931 -0.2386

JOB |

Energies

Energy Value Units
SCF Done: -818.203975352 Eh
Zero-point correction 0.227561 Eh
Thermal correction to Energy 0.242007 Eh
Thermal correction to Enthalpy 0.242952 Eh
Thermal correction to Gibbs Free Energy 0.186421 Eh
Sum of electronic and zero-point Energies -817.976414 Eh
Sum of electronic and thermal Energies -817.961968 Eh
Sum of electronic and thermal Enthalpies -817.961024 Eh
Sum of electronic and thermal Free Energies -818.017554 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2554 0.6982 -3.4249 3.7139

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.6273 -70.9077 -84.4653 -0.7610 0.7061 0.6188

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