GENERAL INFO

Title: 000225455
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/134608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H14ClNO2
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: -1091.90948093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9875 1.2866 1.1617 3.4540

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6553 -98.0417 -92.2012 4.9877 7.3827 3.2260

JOB |

Energies

Energy Value Units
SCF Done: -1091.90945501 Eh
Zero-point correction 0.233245 Eh
Thermal correction to Energy 0.246562 Eh
Thermal correction to Enthalpy 0.247506 Eh
Thermal correction to Gibbs Free Energy 0.192724 Eh
Sum of electronic and zero-point Energies -1091.676210 Eh
Sum of electronic and thermal Energies -1091.662893 Eh
Sum of electronic and thermal Enthalpies -1091.661949 Eh
Sum of electronic and thermal Free Energies -1091.716731 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8736 -1.6337 -1.0013 3.4538

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.9714 -96.7372 -93.0125 -4.8441 -6.8283 4.2099

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