GENERAL INFO

Title: 000057452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -1031.64089320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2774 -0.4083 -1.0551 3.4671

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0520 -88.3338 -83.1649 10.7340 7.9064 -0.9522

JOB |

Energies

Energy Value Units
SCF Done: -1031.64077938 Eh
Zero-point correction 0.194579 Eh
Thermal correction to Energy 0.207533 Eh
Thermal correction to Enthalpy 0.208477 Eh
Thermal correction to Gibbs Free Energy 0.153831 Eh
Sum of electronic and zero-point Energies -1031.446200 Eh
Sum of electronic and thermal Energies -1031.433246 Eh
Sum of electronic and thermal Enthalpies -1031.432302 Eh
Sum of electronic and thermal Free Energies -1031.486949 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4012 -0.4183 -0.5277 3.4672

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.9014 -83.8706 -84.0539 11.6946 -0.4034 2.3059

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