GENERAL INFO

Title: 000100460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81520
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 N 2 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: -877.346708683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9800 -2.1358 -5.1366 5.6486

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.6690 -80.8297 -91.6490 -2.0365 3.7193 -6.6239

JOB |

Energies

Energy Value Units
SCF Done: -877.346611804 Eh
Zero-point correction 0.245760 Eh
Thermal correction to Energy 0.260404 Eh
Thermal correction to Enthalpy 0.261348 Eh
Thermal correction to Gibbs Free Energy 0.202869 Eh
Sum of electronic and zero-point Energies -877.100852 Eh
Sum of electronic and thermal Energies -877.086208 Eh
Sum of electronic and thermal Enthalpies -877.085263 Eh
Sum of electronic and thermal Free Energies -877.143742 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1130 2.4881 4.9482 5.6492

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7369 -81.4892 -90.1568 2.1027 -3.7486 -7.2090

Report data Creative Commons License
This HTML file Creative Commons License