GENERAL INFO

Title: 000094918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61423
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 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: -977.526730465 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9489 5.4942 -0.5320 5.8539

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2170 -85.8849 -81.4931 11.8573 -0.9293 6.1842

JOB |

Energies

Energy Value Units
SCF Done: -977.526643489 Eh
Zero-point correction 0.198415 Eh
Thermal correction to Energy 0.211426 Eh
Thermal correction to Enthalpy 0.212370 Eh
Thermal correction to Gibbs Free Energy 0.156984 Eh
Sum of electronic and zero-point Energies -977.328228 Eh
Sum of electronic and thermal Energies -977.315217 Eh
Sum of electronic and thermal Enthalpies -977.314273 Eh
Sum of electronic and thermal Free Energies -977.369659 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4680 5.3082 -0.0322 5.8540

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.1183 -84.6305 -80.3918 -9.4715 -0.1694 -5.1994

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