GENERAL INFO

Title: 000137846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 20 N 1 O 3 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: -937.656594997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6299 0.2150 -4.0538 4.1080

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0468 -81.3229 -100.7560 2.3131 2.4168 0.0360

JOB |

Energies

Energy Value Units
SCF Done: -937.656464309 Eh
Zero-point correction 0.279697 Eh
Thermal correction to Energy 0.297485 Eh
Thermal correction to Enthalpy 0.298429 Eh
Thermal correction to Gibbs Free Energy 0.231794 Eh
Sum of electronic and zero-point Energies -937.376768 Eh
Sum of electronic and thermal Energies -937.358979 Eh
Sum of electronic and thermal Enthalpies -937.358035 Eh
Sum of electronic and thermal Free Energies -937.424670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5929 0.4070 -4.0448 4.1082

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.5473 -80.8192 -100.1141 -2.6901 -1.6579 1.7796

Report data Creative Commons License
This HTML file Creative Commons License