GENERAL INFO

Title: 000096837
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63975
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 22 N 3 O 1 P 1
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: -1050.00013665 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4064 0.2035 -1.8657 1.9203

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8757 -101.2616 -118.8236 2.0389 0.3292 -4.5797

JOB |

Energies

Energy Value Units
SCF Done: -1050.00012693 Eh
Zero-point correction 0.323317 Eh
Thermal correction to Energy 0.344570 Eh
Thermal correction to Enthalpy 0.345515 Eh
Thermal correction to Gibbs Free Energy 0.271421 Eh
Sum of electronic and zero-point Energies -1049.676810 Eh
Sum of electronic and thermal Energies -1049.655557 Eh
Sum of electronic and thermal Enthalpies -1049.654612 Eh
Sum of electronic and thermal Free Energies -1049.728706 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5110 -0.1866 -1.8420 1.9207

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0029 -103.6178 -117.1857 0.9479 3.5572 5.6883

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