GENERAL INFO

Title: 000266276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18N3OP
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: -1123.91404495 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3538 -0.0620 -4.0961 4.1119

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0843 -112.0014 -117.6236 -3.2189 -3.2805 -9.7844

JOB |

Energies

Energy Value Units
SCF Done: -1123.91409379 Eh
Zero-point correction 0.296072 Eh
Thermal correction to Energy 0.315455 Eh
Thermal correction to Enthalpy 0.316399 Eh
Thermal correction to Gibbs Free Energy 0.244721 Eh
Sum of electronic and zero-point Energies -1123.618022 Eh
Sum of electronic and thermal Energies -1123.598639 Eh
Sum of electronic and thermal Enthalpies -1123.597695 Eh
Sum of electronic and thermal Free Energies -1123.669373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3326 0.8503 -4.0088 4.1115

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0424 -108.2923 -122.0142 -2.3175 -3.8629 -6.9685

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