GENERAL INFO

Title: 000155596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 11 Cl 1 N 2 O 2
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: -1106.81197393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2341 0.8206 -3.3128 4.7019

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4711 -89.6774 -99.3291 -15.4883 -13.4880 -2.4611

JOB |

Energies

Energy Value Units
SCF Done: -1106.81197146 Eh
Zero-point correction 0.197749 Eh
Thermal correction to Energy 0.212461 Eh
Thermal correction to Enthalpy 0.213405 Eh
Thermal correction to Gibbs Free Energy 0.153129 Eh
Sum of electronic and zero-point Energies -1106.614222 Eh
Sum of electronic and thermal Energies -1106.599511 Eh
Sum of electronic and thermal Enthalpies -1106.598567 Eh
Sum of electronic and thermal Free Energies -1106.658843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1592 1.0275 -3.3275 4.7020

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8705 -89.4749 -98.3435 -14.2066 -15.8271 -2.0221

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