GENERAL INFO

Title: 000237695
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H12ClN2OP
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: -1373.25748372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6184 -0.0154 1.0496 1.9291

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5528 -94.6685 -105.6513 0.2212 -5.2967 0.4599

JOB |

Energies

Energy Value Units
SCF Done: -1373.25746795 Eh
Zero-point correction 0.201808 Eh
Thermal correction to Energy 0.217316 Eh
Thermal correction to Enthalpy 0.218260 Eh
Thermal correction to Gibbs Free Energy 0.156522 Eh
Sum of electronic and zero-point Energies -1373.055659 Eh
Sum of electronic and thermal Energies -1373.040152 Eh
Sum of electronic and thermal Enthalpies -1373.039208 Eh
Sum of electronic and thermal Free Energies -1373.100946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5697 0.0301 -1.1204 1.9287

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0159 -94.6493 -105.1190 -0.0117 -5.8760 -0.0264

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