GENERAL INFO

Title: 000087010
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57214
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 5 H 4 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: -782.461567015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0580 4.7111 0.0011 6.2179

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.0183 -46.1773 -55.1403 2.8008 0.0045 -0.0037

JOB |

Energies

Energy Value Units
SCF Done: -782.461549889 Eh
Zero-point correction 0.081631 Eh
Thermal correction to Energy 0.088352 Eh
Thermal correction to Enthalpy 0.089296 Eh
Thermal correction to Gibbs Free Energy 0.050103 Eh
Sum of electronic and zero-point Energies -782.379919 Eh
Sum of electronic and thermal Energies -782.373198 Eh
Sum of electronic and thermal Enthalpies -782.372253 Eh
Sum of electronic and thermal Free Energies -782.411446 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4312 5.1853 0.0011 6.2177

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0413 -46.4679 -55.1408 6.4612 0.0042 -0.0038

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