GENERAL INFO

Title: 000105706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86662
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 28 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: -1094.66173914 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4961 -1.1437 4.4130 4.7980

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.9126 -108.8242 -123.0310 8.6797 -5.1718 7.2262

JOB |

Energies

Energy Value Units
SCF Done: -1094.66169627 Eh
Zero-point correction 0.391551 Eh
Thermal correction to Energy 0.414904 Eh
Thermal correction to Enthalpy 0.415848 Eh
Thermal correction to Gibbs Free Energy 0.335665 Eh
Sum of electronic and zero-point Energies -1094.270146 Eh
Sum of electronic and thermal Energies -1094.246792 Eh
Sum of electronic and thermal Enthalpies -1094.245848 Eh
Sum of electronic and thermal Free Energies -1094.326031 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7993 2.1973 4.1891 4.7974

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.5103 -117.4915 -119.6226 5.9526 0.6807 -8.1184

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