GENERAL INFO

Title: 000096838
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63966
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 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: -1010.74170063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5727 -0.5802 1.6009 1.7965

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7925 -100.4507 -107.5731 -1.6087 -1.0199 8.4922

JOB |

Energies

Energy Value Units
SCF Done: -1010.74170920 Eh
Zero-point correction 0.296038 Eh
Thermal correction to Energy 0.315684 Eh
Thermal correction to Enthalpy 0.316628 Eh
Thermal correction to Gibbs Free Energy 0.246336 Eh
Sum of electronic and zero-point Energies -1010.445671 Eh
Sum of electronic and thermal Energies -1010.426026 Eh
Sum of electronic and thermal Enthalpies -1010.425081 Eh
Sum of electronic and thermal Free Energies -1010.495373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7116 0.4328 -1.5917 1.7965

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.5894 -100.7620 -107.3894 0.1214 3.1666 7.9398

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