GENERAL INFO

Title: 000097294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 10 Cl 1 N 2 O 1 P 1
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: -1296.07965591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1001 -0.0926 3.4440 4.0349

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0122 -78.6118 -97.2792 -8.5438 10.9789 6.5751

JOB |

Energies

Energy Value Units
SCF Done: -1296.07970475 Eh
Zero-point correction 0.171224 Eh
Thermal correction to Energy 0.184367 Eh
Thermal correction to Enthalpy 0.185312 Eh
Thermal correction to Gibbs Free Energy 0.130796 Eh
Sum of electronic and zero-point Energies -1295.908481 Eh
Sum of electronic and thermal Energies -1295.895337 Eh
Sum of electronic and thermal Enthalpies -1295.894393 Eh
Sum of electronic and thermal Free Energies -1295.948909 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3017 0.0641 -3.3139 4.0353

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5521 -77.1624 -99.5441 6.1492 12.4734 -5.4097

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