GENERAL INFO

Title: 000140878
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 7 Cl 1 N 1 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: -1049.33548971 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0719 -0.9431 1.0311 5.2609

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9956 -53.4999 -59.7407 1.5607 -3.5708 5.4374

JOB |

Energies

Energy Value Units
SCF Done: -1049.33556170 Eh
Zero-point correction 0.104843 Eh
Thermal correction to Energy 0.113189 Eh
Thermal correction to Enthalpy 0.114133 Eh
Thermal correction to Gibbs Free Energy 0.070896 Eh
Sum of electronic and zero-point Energies -1049.230719 Eh
Sum of electronic and thermal Energies -1049.222373 Eh
Sum of electronic and thermal Enthalpies -1049.221429 Eh
Sum of electronic and thermal Free Energies -1049.264665 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0431 1.2856 -0.7641 5.2602

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0198 -53.8155 -55.5883 0.5080 -4.5861 3.7548

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