GENERAL INFO

Title: 000270616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172716
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H13N2OP
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: -875.955124449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5756 -1.2906 3.0721 3.3815

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5779 -73.9095 -92.2488 3.2620 -12.1448 6.9381

JOB |

Energies

Energy Value Units
SCF Done: -875.955143731 Eh
Zero-point correction 0.207878 Eh
Thermal correction to Energy 0.221544 Eh
Thermal correction to Enthalpy 0.222489 Eh
Thermal correction to Gibbs Free Energy 0.167248 Eh
Sum of electronic and zero-point Energies -875.747266 Eh
Sum of electronic and thermal Energies -875.733599 Eh
Sum of electronic and thermal Enthalpies -875.732655 Eh
Sum of electronic and thermal Free Energies -875.787896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4496 -1.0303 -3.1889 3.3813

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.4444 -72.9389 -94.4950 -1.8745 -11.3246 -5.5590

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