GENERAL INFO

Title: 000142753
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76125
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 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: -840.161233803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2582 -0.0449 -1.0629 1.0947

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5742 -72.6313 -93.0220 -0.0024 0.6269 -0.3166

JOB |

Energies

Energy Value Units
SCF Done: -840.161257987 Eh
Zero-point correction 0.243163 Eh
Thermal correction to Energy 0.258442 Eh
Thermal correction to Enthalpy 0.259386 Eh
Thermal correction to Gibbs Free Energy 0.198891 Eh
Sum of electronic and zero-point Energies -839.918095 Eh
Sum of electronic and thermal Energies -839.902816 Eh
Sum of electronic and thermal Enthalpies -839.901872 Eh
Sum of electronic and thermal Free Energies -839.962367 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2619 0.0128 -1.0629 1.0947

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5876 -72.6220 -92.9643 -0.0415 -0.5464 -0.1346

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