GENERAL INFO

Title: 000114261
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94193
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 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: -876.105361715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6892 -3.2511 4.5478 6.2036

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0428 -86.3795 -90.9782 -3.0379 4.3331 -0.9010

JOB |

Energies

Energy Value Units
SCF Done: -876.105348009 Eh
Zero-point correction 0.218360 Eh
Thermal correction to Energy 0.233755 Eh
Thermal correction to Enthalpy 0.234699 Eh
Thermal correction to Gibbs Free Energy 0.175407 Eh
Sum of electronic and zero-point Energies -875.886988 Eh
Sum of electronic and thermal Energies -875.871593 Eh
Sum of electronic and thermal Enthalpies -875.870649 Eh
Sum of electronic and thermal Free Energies -875.929941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9759 -1.9855 5.5356 6.2039

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3343 -87.4862 -90.3315 -2.6928 2.7199 -1.1987

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