GENERAL INFO

Title: 000086797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 37 N 2 O 4 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: -1382.11311218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4857 -0.2350 0.7045 0.8874

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.0936 -144.8670 -155.6321 0.7213 -13.3203 0.4648

JOB |

Energies

Energy Value Units
SCF Done: -1382.11311054 Eh
Zero-point correction 0.521320 Eh
Thermal correction to Energy 0.553035 Eh
Thermal correction to Enthalpy 0.553979 Eh
Thermal correction to Gibbs Free Energy 0.457748 Eh
Sum of electronic and zero-point Energies -1381.591791 Eh
Sum of electronic and thermal Energies -1381.560076 Eh
Sum of electronic and thermal Enthalpies -1381.559132 Eh
Sum of electronic and thermal Free Energies -1381.655362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4548 -0.2172 0.7303 0.8873

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.1177 -144.8565 -156.6402 0.3381 -12.9981 0.2472

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