GENERAL INFO

Title: 000141705
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 N 1 O 3 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: -1014.98018878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0452 -0.2252 -3.9608 4.1026

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1291 -90.2007 -112.1741 -2.4630 8.4529 1.9619

JOB |

Energies

Energy Value Units
SCF Done: -1014.98008243 Eh
Zero-point correction 0.316802 Eh
Thermal correction to Energy 0.333913 Eh
Thermal correction to Enthalpy 0.334857 Eh
Thermal correction to Gibbs Free Energy 0.270052 Eh
Sum of electronic and zero-point Energies -1014.663280 Eh
Sum of electronic and thermal Energies -1014.646170 Eh
Sum of electronic and thermal Enthalpies -1014.645225 Eh
Sum of electronic and thermal Free Energies -1014.710030 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1299 -0.7366 -3.8733 4.1014

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.7186 -89.7219 -111.3421 -1.4244 8.5438 -1.2698

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