GENERAL INFO

Title: 000209826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122699
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 N 3 O 2 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: -1162.08819309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1429 2.6766 2.9488 4.1432

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.0933 -116.2049 -131.1356 1.3852 -5.3788 5.3055

JOB |

Energies

Energy Value Units
SCF Done: -1162.08819369 Eh
Zero-point correction 0.315033 Eh
Thermal correction to Energy 0.336173 Eh
Thermal correction to Enthalpy 0.337117 Eh
Thermal correction to Gibbs Free Energy 0.262781 Eh
Sum of electronic and zero-point Energies -1161.773160 Eh
Sum of electronic and thermal Energies -1161.752021 Eh
Sum of electronic and thermal Enthalpies -1161.751077 Eh
Sum of electronic and thermal Free Energies -1161.825412 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2346 2.6413 2.9443 4.1437

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.4858 -116.1705 -130.5723 3.7406 -5.6482 4.6957

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