GENERAL INFO

Title: 000296605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189666
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H25N2O2P
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: -1300.72296118 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6715 -1.5435 1.3644 2.1668

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0219 -137.8139 -144.6725 -2.3382 -1.2091 -1.7185

JOB |

Energies

Energy Value Units
SCF Done: -1300.72301266 Eh
Zero-point correction 0.401493 Eh
Thermal correction to Energy 0.422552 Eh
Thermal correction to Enthalpy 0.423496 Eh
Thermal correction to Gibbs Free Energy 0.349463 Eh
Sum of electronic and zero-point Energies -1300.321520 Eh
Sum of electronic and thermal Energies -1300.300461 Eh
Sum of electronic and thermal Enthalpies -1300.299517 Eh
Sum of electronic and thermal Free Energies -1300.373550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5843 1.6010 -1.3383 2.1669

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9499 -138.2144 -144.6893 2.1058 1.4600 -1.4375

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