GENERAL INFO

Title: 000034034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21487
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 11 Cl 2 N 1 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: -1550.06380597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0530 -1.3423 0.4669 1.7688

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5637 -108.8289 -109.7261 -1.4023 2.3271 1.0139

JOB |

Energies

Energy Value Units
SCF Done: -1550.06372138 Eh
Zero-point correction 0.198370 Eh
Thermal correction to Energy 0.213793 Eh
Thermal correction to Enthalpy 0.214737 Eh
Thermal correction to Gibbs Free Energy 0.155618 Eh
Sum of electronic and zero-point Energies -1549.865351 Eh
Sum of electronic and thermal Energies -1549.849929 Eh
Sum of electronic and thermal Enthalpies -1549.848985 Eh
Sum of electronic and thermal Free Energies -1549.908103 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8953 -1.4402 -0.5040 1.7691

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6945 -108.0285 -109.4504 2.5996 2.8704 -0.6958

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