GENERAL INFO

Title: 000078113
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53364
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 18 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: -898.407820939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7764 -0.1890 -4.2834 4.3573

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0013 -79.0604 -90.2214 -7.0472 -0.4621 -1.2431

JOB |

Energies

Energy Value Units
SCF Done: -898.407805469 Eh
Zero-point correction 0.252932 Eh
Thermal correction to Energy 0.270216 Eh
Thermal correction to Enthalpy 0.271160 Eh
Thermal correction to Gibbs Free Energy 0.204418 Eh
Sum of electronic and zero-point Energies -898.154874 Eh
Sum of electronic and thermal Energies -898.137589 Eh
Sum of electronic and thermal Enthalpies -898.136645 Eh
Sum of electronic and thermal Free Energies -898.203387 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7231 -0.0468 -4.2967 4.3573

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.0057 -78.9834 -90.8872 -6.8674 0.6714 -0.0402

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