GENERAL INFO

Title: 000243536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H19N2O2P
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: -1220.97447930 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8013 -0.7178 -2.1033 2.3624

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4622 -122.8351 -128.4115 -5.0224 10.0974 -0.1694

JOB |

Energies

Energy Value Units
SCF Done: -1220.97450396 Eh
Zero-point correction 0.316423 Eh
Thermal correction to Energy 0.337447 Eh
Thermal correction to Enthalpy 0.338391 Eh
Thermal correction to Gibbs Free Energy 0.264369 Eh
Sum of electronic and zero-point Energies -1220.658081 Eh
Sum of electronic and thermal Energies -1220.637057 Eh
Sum of electronic and thermal Enthalpies -1220.636113 Eh
Sum of electronic and thermal Free Energies -1220.710135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7461 0.6965 -2.1306 2.3625

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6767 -123.4446 -128.6145 -5.0490 -8.8500 -0.1764

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