GENERAL INFO

Title: 000226083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134135
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C4H8ClNO3
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: -897.016568939 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6004 1.8866 -0.0759 2.4751

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.0018 -65.9425 -59.1756 -5.7035 -1.9455 4.4539

JOB |

Energies

Energy Value Units
SCF Done: -897.016568584 Eh
Zero-point correction 0.126809 Eh
Thermal correction to Energy 0.137073 Eh
Thermal correction to Enthalpy 0.138017 Eh
Thermal correction to Gibbs Free Energy 0.088641 Eh
Sum of electronic and zero-point Energies -896.889759 Eh
Sum of electronic and thermal Energies -896.879496 Eh
Sum of electronic and thermal Enthalpies -896.878551 Eh
Sum of electronic and thermal Free Energies -896.927928 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2632 2.1281 -0.0488 2.4753

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8487 -67.9318 -58.9321 5.9692 -3.0632 -3.4857

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