GENERAL INFO

Title: 000143292
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 N 2 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: -762.951272807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5650 -0.1133 0.1880 0.6061

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.6026 -63.3890 -71.1382 1.4341 4.7547 -0.4086

JOB |

Energies

Energy Value Units
SCF Done: -762.951304217 Eh
Zero-point correction 0.211516 Eh
Thermal correction to Energy 0.224759 Eh
Thermal correction to Enthalpy 0.225704 Eh
Thermal correction to Gibbs Free Energy 0.170861 Eh
Sum of electronic and zero-point Energies -762.739788 Eh
Sum of electronic and thermal Energies -762.726545 Eh
Sum of electronic and thermal Enthalpies -762.725601 Eh
Sum of electronic and thermal Free Energies -762.780443 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3976 0.4433 0.1139 0.6063

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4364 -64.5498 -72.0849 0.9127 -3.6052 2.2610

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