GENERAL INFO

Title: 000080866
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 24 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: -1051.33534762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4378 -0.0937 4.0242 4.0490

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8742 -100.9857 -121.6310 0.2684 -1.0769 1.0961

JOB |

Energies

Energy Value Units
SCF Done: -1051.33536506 Eh
Zero-point correction 0.356704 Eh
Thermal correction to Energy 0.374441 Eh
Thermal correction to Enthalpy 0.375385 Eh
Thermal correction to Gibbs Free Energy 0.307880 Eh
Sum of electronic and zero-point Energies -1050.978661 Eh
Sum of electronic and thermal Energies -1050.960924 Eh
Sum of electronic and thermal Enthalpies -1050.959980 Eh
Sum of electronic and thermal Free Energies -1051.027485 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2506 0.3647 -4.0255 4.0497

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8888 -101.8409 -121.4039 0.0945 0.3910 0.5580

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