GENERAL INFO

Title: 000070444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47091
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -976.897715662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0065 0.3153 -3.8178 3.8308

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2975 -91.2499 -99.9147 -2.2321 2.6273 4.7766

JOB |

Energies

Energy Value Units
SCF Done: -976.897788916 Eh
Zero-point correction 0.307322 Eh
Thermal correction to Energy 0.327350 Eh
Thermal correction to Enthalpy 0.328294 Eh
Thermal correction to Gibbs Free Energy 0.255995 Eh
Sum of electronic and zero-point Energies -976.590467 Eh
Sum of electronic and thermal Energies -976.570439 Eh
Sum of electronic and thermal Enthalpies -976.569495 Eh
Sum of electronic and thermal Free Energies -976.641794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0849 0.9061 -3.7210 3.8307

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7771 -89.6174 -103.5266 0.3875 -1.1212 -1.2960

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