GENERAL INFO

Title: 000250251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157617
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H22NO3P
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: -1129.12530718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4138 0.0758 4.0520 4.0738

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5957 -109.1118 -117.4040 0.6787 -3.4070 3.9001

JOB |

Energies

Energy Value Units
SCF Done: -1129.12521893 Eh
Zero-point correction 0.331534 Eh
Thermal correction to Energy 0.352473 Eh
Thermal correction to Enthalpy 0.353417 Eh
Thermal correction to Gibbs Free Energy 0.279584 Eh
Sum of electronic and zero-point Energies -1128.793685 Eh
Sum of electronic and thermal Energies -1128.772746 Eh
Sum of electronic and thermal Enthalpies -1128.771802 Eh
Sum of electronic and thermal Free Energies -1128.845635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8534 -1.1435 3.8150 4.0731

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.8715 -107.4040 -117.4823 0.9618 5.5360 0.2675

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