GENERAL INFO

Title: 000096085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -895.439229419 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4214 -0.2146 1.9854 3.9616

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0918 -78.5584 -92.0277 -2.3007 9.4976 1.5903

JOB |

Energies

Energy Value Units
SCF Done: -895.439232309 Eh
Zero-point correction 0.259927 Eh
Thermal correction to Energy 0.276436 Eh
Thermal correction to Enthalpy 0.277381 Eh
Thermal correction to Gibbs Free Energy 0.214037 Eh
Sum of electronic and zero-point Energies -895.179306 Eh
Sum of electronic and thermal Energies -895.162796 Eh
Sum of electronic and thermal Enthalpies -895.161852 Eh
Sum of electronic and thermal Free Energies -895.225195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4947 -0.5481 -1.7833 3.9615

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1166 -79.1901 -90.5221 3.3048 9.1154 -0.9541

Report data Creative Commons License
This HTML file Creative Commons License