GENERAL INFO

Title: 000182349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135233
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H20NO3P
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: -1280.18530137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4926 -0.7175 0.7767 1.1665

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1094 -133.5386 -134.5621 -2.1086 -2.8610 -0.6927

JOB |

Energies

Energy Value Units
SCF Done: -1280.18535311 Eh
Zero-point correction 0.333951 Eh
Thermal correction to Energy 0.355833 Eh
Thermal correction to Enthalpy 0.356777 Eh
Thermal correction to Gibbs Free Energy 0.281580 Eh
Sum of electronic and zero-point Energies -1279.851402 Eh
Sum of electronic and thermal Energies -1279.829520 Eh
Sum of electronic and thermal Enthalpies -1279.828576 Eh
Sum of electronic and thermal Free Energies -1279.903773 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4863 0.6641 0.8266 1.1665

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.0649 -130.6083 -132.6176 -7.3700 5.5549 -1.4507

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