GENERAL INFO

Title: 000170325
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102488
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 26 N 1 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: -980.259445908 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0613 -0.0649 -1.1089 1.5363

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4412 -99.2160 -103.4963 -1.3021 4.4533 2.4732

JOB |

Energies

Energy Value Units
SCF Done: -980.259491559 Eh
Zero-point correction 0.357886 Eh
Thermal correction to Energy 0.379676 Eh
Thermal correction to Enthalpy 0.380620 Eh
Thermal correction to Gibbs Free Energy 0.303945 Eh
Sum of electronic and zero-point Energies -979.901605 Eh
Sum of electronic and thermal Energies -979.879816 Eh
Sum of electronic and thermal Enthalpies -979.878871 Eh
Sum of electronic and thermal Free Energies -979.955546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0237 0.4233 1.0645 1.5363

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3295 -97.9098 -104.8370 -0.1462 -3.8132 0.6129

Report data Creative Commons License
This HTML file Creative Commons License