GENERAL INFO

Title: 000078209
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53268
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 3 H 2 Cl 1 N 1 O 2
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: -780.301285667 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3208 -2.8805 -0.0099 2.8983

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4880 -47.9202 -43.8311 3.3165 0.0057 -0.0075

JOB |

Energies

Energy Value Units
SCF Done: -780.301278708 Eh
Zero-point correction 0.049614 Eh
Thermal correction to Energy 0.056763 Eh
Thermal correction to Enthalpy 0.057707 Eh
Thermal correction to Gibbs Free Energy 0.016549 Eh
Sum of electronic and zero-point Energies -780.251665 Eh
Sum of electronic and thermal Energies -780.244516 Eh
Sum of electronic and thermal Enthalpies -780.243571 Eh
Sum of electronic and thermal Free Energies -780.284730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3677 -2.8749 0.0009 2.8984

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.1663 -47.9616 -43.8310 -1.5131 0.0001 -0.0006

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