GENERAL INFO

Title: 000075638
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47919
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 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: -724.880033343 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7413 2.4822 -3.3397 4.2266

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.0120 -67.8676 -66.7563 1.2610 -0.0996 7.9033

JOB |

Energies

Energy Value Units
SCF Done: -724.879992404 Eh
Zero-point correction 0.203709 Eh
Thermal correction to Energy 0.217161 Eh
Thermal correction to Enthalpy 0.218105 Eh
Thermal correction to Gibbs Free Energy 0.164638 Eh
Sum of electronic and zero-point Energies -724.676283 Eh
Sum of electronic and thermal Energies -724.662831 Eh
Sum of electronic and thermal Enthalpies -724.661887 Eh
Sum of electronic and thermal Free Energies -724.715354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7686 -1.7008 3.7926 4.2269

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.8092 -63.8893 -70.7558 -0.7963 0.2627 6.7746

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