GENERAL INFO

Title: 000075465
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49035
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: -782.405266132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3943 2.1248 -0.0003 4.8810

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.8776 -50.3984 -55.0127 4.7318 0.0000 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -782.405309280 Eh
Zero-point correction 0.080953 Eh
Thermal correction to Energy 0.087389 Eh
Thermal correction to Enthalpy 0.088333 Eh
Thermal correction to Gibbs Free Energy 0.049818 Eh
Sum of electronic and zero-point Energies -782.324357 Eh
Sum of electronic and thermal Energies -782.317921 Eh
Sum of electronic and thermal Enthalpies -782.316977 Eh
Sum of electronic and thermal Free Energies -782.355491 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8007 -3.0630 0.0003 4.8813

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9055 -52.9074 -55.0123 -3.6560 0.0003 -0.0009

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