GENERAL INFO

Title: 000176513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106760
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 23 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: -957.035916822 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3807 -2.4365 1.3030 2.7891

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3844 -97.3160 -97.4848 0.0348 1.8870 7.6335

JOB |

Energies

Energy Value Units
SCF Done: -957.035770399 Eh
Zero-point correction 0.319928 Eh
Thermal correction to Energy 0.339237 Eh
Thermal correction to Enthalpy 0.340181 Eh
Thermal correction to Gibbs Free Energy 0.270882 Eh
Sum of electronic and zero-point Energies -956.715842 Eh
Sum of electronic and thermal Energies -956.696533 Eh
Sum of electronic and thermal Enthalpies -956.695589 Eh
Sum of electronic and thermal Free Energies -956.764889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0927 1.4873 -2.0906 2.7887

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2510 -90.3981 -102.1147 -2.4040 0.2920 6.1258

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