GENERAL INFO

Title: 000245179
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H15N2OP
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: -1219.64103084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5979 -0.9744 -3.8140 4.2485

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4606 -120.0427 -141.1161 -1.8898 -0.2160 1.2331

JOB |

Energies

Energy Value Units
SCF Done: -1219.64108296 Eh
Zero-point correction 0.284368 Eh
Thermal correction to Energy 0.302553 Eh
Thermal correction to Enthalpy 0.303497 Eh
Thermal correction to Gibbs Free Energy 0.236907 Eh
Sum of electronic and zero-point Energies -1219.356715 Eh
Sum of electronic and thermal Energies -1219.338530 Eh
Sum of electronic and thermal Enthalpies -1219.337586 Eh
Sum of electronic and thermal Free Energies -1219.404176 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6172 -0.9944 -3.8010 4.2488

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7447 -119.9468 -140.6683 -1.9598 -0.0132 0.5170

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