GENERAL INFO

Title: 000077305
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48127
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 1 Cl 3 N 1 O 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: -1547.70035901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6460 0.0239 0.2856 0.7068

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8552 -54.6466 -53.3347 0.1554 -1.3618 -0.8170

JOB |

Energies

Energy Value Units
SCF Done: -1547.70033606 Eh
Zero-point correction 0.013267 Eh
Thermal correction to Energy 0.020212 Eh
Thermal correction to Enthalpy 0.021156 Eh
Thermal correction to Gibbs Free Energy -0.019237 Eh
Sum of electronic and zero-point Energies -1547.687069 Eh
Sum of electronic and thermal Energies -1547.680124 Eh
Sum of electronic and thermal Enthalpies -1547.679180 Eh
Sum of electronic and thermal Free Energies -1547.719573 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4779 0.0079 0.5206 0.7067

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7227 -52.4403 -56.1720 0.0080 0.9963 -0.0138

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