GENERAL INFO

Title: 000103983
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 12 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: -787.217033696 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6163 -1.9707 2.1687 3.3465

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8363 -56.8069 -56.3607 -0.5451 5.7097 1.2049

JOB |

Energies

Energy Value Units
SCF Done: -787.217044843 Eh
Zero-point correction 0.169159 Eh
Thermal correction to Energy 0.179893 Eh
Thermal correction to Enthalpy 0.180837 Eh
Thermal correction to Gibbs Free Energy 0.131125 Eh
Sum of electronic and zero-point Energies -787.047886 Eh
Sum of electronic and thermal Energies -787.037152 Eh
Sum of electronic and thermal Enthalpies -787.036207 Eh
Sum of electronic and thermal Free Energies -787.085920 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8283 2.6490 -0.9167 3.3467

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4373 -57.8422 -55.6301 5.5981 -5.6133 0.7414

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