GENERAL INFO

Title: 000023883
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 Cl 1 N 1 O 3
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: -1165.90372723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6962 -3.8072 -1.3724 4.3881

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5760 -109.6329 -104.5503 -20.8505 -6.7508 -5.5840

JOB |

Energies

Energy Value Units
SCF Done: -1165.90368680 Eh
Zero-point correction 0.211584 Eh
Thermal correction to Energy 0.227691 Eh
Thermal correction to Enthalpy 0.228636 Eh
Thermal correction to Gibbs Free Energy 0.165932 Eh
Sum of electronic and zero-point Energies -1165.692102 Eh
Sum of electronic and thermal Energies -1165.675995 Eh
Sum of electronic and thermal Enthalpies -1165.675051 Eh
Sum of electronic and thermal Free Energies -1165.737755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1729 4.2264 0.1243 4.3879

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.1800 -108.3406 -101.6063 24.6246 0.3624 -1.0878

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