GENERAL INFO

Title: 000239519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H10ClNO2
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: -899.270185671 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4005 6.2162 2.3041 7.0507

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.7448 -69.2425 -67.4443 -8.0377 4.9199 -0.1914

JOB |

Energies

Energy Value Units
SCF Done: -899.270185127 Eh
Zero-point correction 0.158968 Eh
Thermal correction to Energy 0.169477 Eh
Thermal correction to Enthalpy 0.170422 Eh
Thermal correction to Gibbs Free Energy 0.121599 Eh
Sum of electronic and zero-point Energies -899.111217 Eh
Sum of electronic and thermal Energies -899.100708 Eh
Sum of electronic and thermal Enthalpies -899.099763 Eh
Sum of electronic and thermal Free Energies -899.148586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1823 -5.4930 -3.8438 7.0505

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1459 -70.0394 -66.1818 10.6440 -2.2229 -0.4735

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