GENERAL INFO

Title: 000143596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77830
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 20 N 1 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: -787.373742302 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9597 0.7087 0.0984 1.1970

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7801 -76.5937 -75.7455 -1.2347 1.9806 2.5467

JOB |

Energies

Energy Value Units
SCF Done: -787.373760738 Eh
Zero-point correction 0.271691 Eh
Thermal correction to Energy 0.288000 Eh
Thermal correction to Enthalpy 0.288944 Eh
Thermal correction to Gibbs Free Energy 0.226378 Eh
Sum of electronic and zero-point Energies -787.102070 Eh
Sum of electronic and thermal Energies -787.085761 Eh
Sum of electronic and thermal Enthalpies -787.084817 Eh
Sum of electronic and thermal Free Energies -787.147383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0613 -0.5382 0.1182 1.1958

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6593 -75.0875 -77.3874 0.8730 -1.8267 2.6411

Report data Creative Commons License
This HTML file Creative Commons License