GENERAL INFO

Title: 000081815
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52707
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 4 H 8 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: -746.830247342 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7841 1.4111 -0.3461 1.6510

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.8319 -49.7015 -48.4206 11.9625 0.7993 -0.8800

JOB |

Energies

Energy Value Units
SCF Done: -746.830233085 Eh
Zero-point correction 0.119869 Eh
Thermal correction to Energy 0.128352 Eh
Thermal correction to Enthalpy 0.129296 Eh
Thermal correction to Gibbs Free Energy 0.084891 Eh
Sum of electronic and zero-point Energies -746.710364 Eh
Sum of electronic and thermal Energies -746.701881 Eh
Sum of electronic and thermal Enthalpies -746.700937 Eh
Sum of electronic and thermal Free Energies -746.745342 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8776 -1.2881 0.5442 1.6510

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.7065 -47.9312 -48.4557 -11.8778 1.2912 0.1269

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