GENERAL INFO

Title: 000243538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147640
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H17N2O2P
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: -1219.75577954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2602 0.1846 -2.3835 2.4047

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.3460 -123.3116 -129.1033 -5.3779 8.0482 2.7608

JOB |

Energies

Energy Value Units
SCF Done: -1219.75581184 Eh
Zero-point correction 0.294786 Eh
Thermal correction to Energy 0.314820 Eh
Thermal correction to Enthalpy 0.315764 Eh
Thermal correction to Gibbs Free Energy 0.242913 Eh
Sum of electronic and zero-point Energies -1219.461025 Eh
Sum of electronic and thermal Energies -1219.440992 Eh
Sum of electronic and thermal Enthalpies -1219.440048 Eh
Sum of electronic and thermal Free Energies -1219.512899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2324 0.0226 -2.3932 2.4045

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8894 -122.7235 -128.5625 -4.8253 -7.7520 -1.8677

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