GENERAL INFO

Title: 000057331
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35976
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 10 Cl 1 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: -747.915376247 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4175 0.7984 4.0143 4.7535

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9606 -47.8246 -53.8304 -3.1933 -5.8471 -2.5447

JOB |

Energies

Energy Value Units
SCF Done: -747.915365716 Eh
Zero-point correction 0.141456 Eh
Thermal correction to Energy 0.150168 Eh
Thermal correction to Enthalpy 0.151112 Eh
Thermal correction to Gibbs Free Energy 0.107742 Eh
Sum of electronic and zero-point Energies -747.773910 Eh
Sum of electronic and thermal Energies -747.765197 Eh
Sum of electronic and thermal Enthalpies -747.764253 Eh
Sum of electronic and thermal Free Energies -747.807624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4892 0.9892 -3.9269 4.7534

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8714 -47.5492 -54.6742 3.0963 -7.4859 2.4318

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