GENERAL INFO

Title: 000145387
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79375
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 21 N 2 O 1 P 1 Si 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: -1093.92871857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0016 0.2763 -4.1601 4.2879

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9886 -85.3656 -102.3986 -0.6109 -1.0862 -0.9257

JOB |

Energies

Energy Value Units
SCF Done: -1093.92861899 Eh
Zero-point correction 0.277043 Eh
Thermal correction to Energy 0.297231 Eh
Thermal correction to Enthalpy 0.298175 Eh
Thermal correction to Gibbs Free Energy 0.228450 Eh
Sum of electronic and zero-point Energies -1093.651576 Eh
Sum of electronic and thermal Energies -1093.631388 Eh
Sum of electronic and thermal Enthalpies -1093.630444 Eh
Sum of electronic and thermal Free Energies -1093.700169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3662 0.3831 4.0457 4.2873

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4612 -85.5248 -102.1005 -0.1918 -2.8568 -0.6438

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