GENERAL INFO

Title: 000138036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 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: -782.826995958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1391 1.4573 0.0533 1.8505

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.7866 -65.1399 -76.3518 6.0808 -0.3288 2.0110

JOB |

Energies

Energy Value Units
SCF Done: -782.827040935 Eh
Zero-point correction 0.200432 Eh
Thermal correction to Energy 0.212819 Eh
Thermal correction to Enthalpy 0.213764 Eh
Thermal correction to Gibbs Free Energy 0.161592 Eh
Sum of electronic and zero-point Energies -782.626609 Eh
Sum of electronic and thermal Energies -782.614221 Eh
Sum of electronic and thermal Enthalpies -782.613277 Eh
Sum of electronic and thermal Free Energies -782.665449 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6000 1.4572 0.9698 1.8504

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.9077 -69.6595 -74.0835 -1.4707 -4.1471 3.7970

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