GENERAL INFO

Title: 000130022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 22 N 1 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: -939.835618224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3647 -0.5842 -3.8396 3.9008

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8471 -91.7954 -103.8710 1.7199 8.1262 4.4704

JOB |

Energies

Energy Value Units
SCF Done: -939.835540624 Eh
Zero-point correction 0.313013 Eh
Thermal correction to Energy 0.330683 Eh
Thermal correction to Enthalpy 0.331627 Eh
Thermal correction to Gibbs Free Energy 0.265593 Eh
Sum of electronic and zero-point Energies -939.522528 Eh
Sum of electronic and thermal Energies -939.504857 Eh
Sum of electronic and thermal Enthalpies -939.503913 Eh
Sum of electronic and thermal Free Energies -939.569948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2191 -1.4605 -3.6102 3.9006

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.2357 -90.2163 -105.8159 3.4635 6.0954 1.3463

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