GENERAL INFO

Title: 000221312
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H11N2P
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: -913.758950912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2136 0.0414 -0.2491 0.3307

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.2942 -102.3037 -83.6177 -0.3009 1.7888 -0.9325

JOB |

Energies

Energy Value Units
SCF Done: -913.758971778 Eh
Zero-point correction 0.199429 Eh
Thermal correction to Energy 0.212630 Eh
Thermal correction to Enthalpy 0.213574 Eh
Thermal correction to Gibbs Free Energy 0.156042 Eh
Sum of electronic and zero-point Energies -913.559543 Eh
Sum of electronic and thermal Energies -913.546342 Eh
Sum of electronic and thermal Enthalpies -913.545398 Eh
Sum of electronic and thermal Free Energies -913.602930 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2240 -0.2410 0.0341 0.3308

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.4642 -83.4267 -102.3439 -1.9965 -0.2030 -0.0826

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