GENERAL INFO

Title: 000281221
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H18NO3P
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: -898.414550114 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5248 5.1495 -2.1261 5.5959

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0922 -81.0916 -87.2405 9.4132 -0.7528 6.3694

JOB |

Energies

Energy Value Units
SCF Done: -898.414605563 Eh
Zero-point correction 0.251956 Eh
Thermal correction to Energy 0.268271 Eh
Thermal correction to Enthalpy 0.269216 Eh
Thermal correction to Gibbs Free Energy 0.207998 Eh
Sum of electronic and zero-point Energies -898.162649 Eh
Sum of electronic and thermal Energies -898.146334 Eh
Sum of electronic and thermal Enthalpies -898.145390 Eh
Sum of electronic and thermal Free Energies -898.206607 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5941 5.1340 -2.1451 5.5957

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5790 -78.4725 -87.1866 8.7246 -0.7408 6.2131

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