GENERAL INFO

Title: 000159853
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96383
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 22 N 3 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: -935.966515484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9959 -0.8460 4.6179 4.7992

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0864 -88.5832 -103.5835 -1.3456 4.5563 6.3398

JOB |

Energies

Energy Value Units
SCF Done: -935.966508410 Eh
Zero-point correction 0.312350 Eh
Thermal correction to Energy 0.330387 Eh
Thermal correction to Enthalpy 0.331331 Eh
Thermal correction to Gibbs Free Energy 0.265988 Eh
Sum of electronic and zero-point Energies -935.654158 Eh
Sum of electronic and thermal Energies -935.636122 Eh
Sum of electronic and thermal Enthalpies -935.635177 Eh
Sum of electronic and thermal Free Energies -935.700520 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8407 0.2342 -4.7185 4.7986

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5363 -86.5923 -106.2133 0.1617 3.5086 -2.0108

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