GENERAL INFO

Title: 000265005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167026
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H22NO3P
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: -1281.36460452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7554 0.6559 1.3176 1.6544

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.2509 -126.6852 -139.7473 -0.9018 2.1901 -3.4537

JOB |

Energies

Energy Value Units
SCF Done: -1281.36443356 Eh
Zero-point correction 0.356315 Eh
Thermal correction to Energy 0.378767 Eh
Thermal correction to Enthalpy 0.379711 Eh
Thermal correction to Gibbs Free Energy 0.300030 Eh
Sum of electronic and zero-point Energies -1281.008119 Eh
Sum of electronic and thermal Energies -1280.985666 Eh
Sum of electronic and thermal Enthalpies -1280.984722 Eh
Sum of electronic and thermal Free Energies -1281.064403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3529 -0.8308 -1.3856 1.6537

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1577 -125.6550 -140.7589 -1.8771 -2.5128 -0.8097

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