GENERAL INFO

Title: 000094718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61636
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 N 3 O 1 P 1
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: -1276.12455391 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1299 0.0581 -4.4057 4.4080

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2657 -133.9169 -138.8844 -0.0047 -0.0358 -0.3134

JOB |

Energies

Energy Value Units
SCF Done: -1276.12450973 Eh
Zero-point correction 0.321977 Eh
Thermal correction to Energy 0.342852 Eh
Thermal correction to Enthalpy 0.343796 Eh
Thermal correction to Gibbs Free Energy 0.267885 Eh
Sum of electronic and zero-point Energies -1275.802533 Eh
Sum of electronic and thermal Energies -1275.781658 Eh
Sum of electronic and thermal Enthalpies -1275.780714 Eh
Sum of electronic and thermal Free Energies -1275.856625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0711 -0.0490 -4.4072 4.4081

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2816 -133.9050 -139.2277 0.0813 -0.0431 0.3095

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