GENERAL INFO

Title: 000081136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50176
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: -782.460850802 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6440 1.7701 0.0001 2.4158

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.9140 -58.1009 -55.0374 0.7029 0.0002 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -782.460853370 Eh
Zero-point correction 0.081013 Eh
Thermal correction to Energy 0.087608 Eh
Thermal correction to Enthalpy 0.088552 Eh
Thermal correction to Gibbs Free Energy 0.049792 Eh
Sum of electronic and zero-point Energies -782.379840 Eh
Sum of electronic and thermal Energies -782.373245 Eh
Sum of electronic and thermal Enthalpies -782.372301 Eh
Sum of electronic and thermal Free Energies -782.411061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0151 1.3322 0.0001 2.4157

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.4533 -56.8651 -55.0373 3.2641 0.0001 0.0000

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