GENERAL INFO

Title: 000296598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H25N2OP
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: -1225.57005485 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2181 -0.2284 2.6908 2.7092

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4852 -128.9790 -141.9115 4.5560 -5.5379 -2.6789

JOB |

Energies

Energy Value Units
SCF Done: -1225.56976693 Eh
Zero-point correction 0.397604 Eh
Thermal correction to Energy 0.416760 Eh
Thermal correction to Enthalpy 0.417704 Eh
Thermal correction to Gibbs Free Energy 0.350197 Eh
Sum of electronic and zero-point Energies -1225.172163 Eh
Sum of electronic and thermal Energies -1225.153007 Eh
Sum of electronic and thermal Enthalpies -1225.152062 Eh
Sum of electronic and thermal Free Energies -1225.219570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5826 -0.8827 -2.4948 2.7097

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.6432 -131.1427 -142.6965 -4.8509 -2.4564 -2.4174

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