GENERAL INFO

Title: 000097274
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63704
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1085.68476048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0194 -0.4033 -0.3353 1.1464

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.4788 -111.5370 -105.8547 8.8922 7.8444 -2.9998

JOB |

Energies

Energy Value Units
SCF Done: -1085.68484385 Eh
Zero-point correction 0.288218 Eh
Thermal correction to Energy 0.307204 Eh
Thermal correction to Enthalpy 0.308148 Eh
Thermal correction to Gibbs Free Energy 0.238656 Eh
Sum of electronic and zero-point Energies -1085.396626 Eh
Sum of electronic and thermal Energies -1085.377640 Eh
Sum of electronic and thermal Enthalpies -1085.376696 Eh
Sum of electronic and thermal Free Energies -1085.446188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0913 -0.3315 0.1219 1.1471

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9996 -114.2865 -107.0796 -8.8554 6.4879 4.2064

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