GENERAL INFO

Title: 000130021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66849
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 18 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: -823.273472867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9420 1.5630 -1.2866 2.2329

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.0749 -76.9077 -80.5041 -7.6678 -0.7052 6.4325

JOB |

Energies

Energy Value Units
SCF Done: -823.273452727 Eh
Zero-point correction 0.248365 Eh
Thermal correction to Energy 0.264598 Eh
Thermal correction to Enthalpy 0.265542 Eh
Thermal correction to Gibbs Free Energy 0.202034 Eh
Sum of electronic and zero-point Energies -823.025088 Eh
Sum of electronic and thermal Energies -823.008855 Eh
Sum of electronic and thermal Enthalpies -823.007911 Eh
Sum of electronic and thermal Free Energies -823.071419 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9574 -1.3290 1.5177 2.2330

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9724 -75.1012 -82.4668 7.7021 -0.3753 5.5350

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