GENERAL INFO

Title: 000200716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119987
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 26 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: -1052.44684345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0450 0.2564 -1.0651 1.0965

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9084 -106.8359 -120.2714 1.0322 1.6018 3.7715

JOB |

Energies

Energy Value Units
SCF Done: -1052.44672541 Eh
Zero-point correction 0.371322 Eh
Thermal correction to Energy 0.392614 Eh
Thermal correction to Enthalpy 0.393558 Eh
Thermal correction to Gibbs Free Energy 0.317756 Eh
Sum of electronic and zero-point Energies -1052.075403 Eh
Sum of electronic and thermal Energies -1052.054112 Eh
Sum of electronic and thermal Enthalpies -1052.053167 Eh
Sum of electronic and thermal Free Energies -1052.128970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0460 0.1684 -1.0826 1.0965

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.2319 -106.0198 -120.7436 1.3316 1.5213 2.7359

Report data Creative Commons License
This HTML file Creative Commons License