GENERAL INFO

Title: 000195451
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118601
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 20 N 1 O 2 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: -862.528822123 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7630 -0.6856 1.6089 1.9081

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.7185 -78.7714 -90.9772 1.5243 0.7690 3.7523

JOB |

Energies

Energy Value Units
SCF Done: -862.528744429 Eh
Zero-point correction 0.274351 Eh
Thermal correction to Energy 0.291804 Eh
Thermal correction to Enthalpy 0.292748 Eh
Thermal correction to Gibbs Free Energy 0.228130 Eh
Sum of electronic and zero-point Energies -862.254394 Eh
Sum of electronic and thermal Energies -862.236941 Eh
Sum of electronic and thermal Enthalpies -862.235996 Eh
Sum of electronic and thermal Free Energies -862.300615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5267 -0.4811 1.7698 1.9082

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1283 -79.7378 -89.9844 1.1234 -2.0670 3.6707

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