GENERAL INFO

Title: 000243539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21N2O2P
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: -1298.27392298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1743 0.0957 2.4154 2.4235

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2151 -134.7388 -141.2133 6.0998 -7.4723 4.2539

JOB |

Energies

Energy Value Units
SCF Done: -1298.27391523 Eh
Zero-point correction 0.349466 Eh
Thermal correction to Energy 0.372686 Eh
Thermal correction to Enthalpy 0.373630 Eh
Thermal correction to Gibbs Free Energy 0.292866 Eh
Sum of electronic and zero-point Energies -1297.924449 Eh
Sum of electronic and thermal Energies -1297.901230 Eh
Sum of electronic and thermal Enthalpies -1297.900285 Eh
Sum of electronic and thermal Free Energies -1297.981049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2268 0.9372 2.2234 2.4235

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.2829 -132.7670 -142.6325 3.6003 -8.0085 0.8919

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