GENERAL INFO

Title: 000248510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16Cl2N3OP
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: -2042.67489516 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7677 -0.8455 1.4713 3.2464

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3938 -150.5551 -148.9729 0.2417 -6.7845 23.4385

JOB |

Energies

Energy Value Units
SCF Done: -2042.67494299 Eh
Zero-point correction 0.282176 Eh
Thermal correction to Energy 0.302888 Eh
Thermal correction to Enthalpy 0.303832 Eh
Thermal correction to Gibbs Free Energy 0.229438 Eh
Sum of electronic and zero-point Energies -2042.392767 Eh
Sum of electronic and thermal Energies -2042.372055 Eh
Sum of electronic and thermal Enthalpies -2042.371111 Eh
Sum of electronic and thermal Free Energies -2042.445505 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9119 1.4216 -0.1959 3.2463

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.6150 -162.9254 -135.9961 7.3681 1.3293 18.7800

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