GENERAL INFO

Title: 000164996
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 11 Cl 1 N 2 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: -955.442629468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7141 3.3493 -0.9433 3.8789

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5721 -78.8151 -79.7006 1.9436 -6.8829 0.0695

JOB |

Energies

Energy Value Units
SCF Done: -955.442652582 Eh
Zero-point correction 0.181532 Eh
Thermal correction to Energy 0.194032 Eh
Thermal correction to Enthalpy 0.194976 Eh
Thermal correction to Gibbs Free Energy 0.141199 Eh
Sum of electronic and zero-point Energies -955.261121 Eh
Sum of electronic and thermal Energies -955.248621 Eh
Sum of electronic and thermal Enthalpies -955.247676 Eh
Sum of electronic and thermal Free Energies -955.301453 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1444 -2.8811 1.4655 3.8790

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4907 -77.0758 -79.9430 1.6753 6.5632 0.3292

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