GENERAL INFO

Title: 000295304
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14ClNO2
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: -1244.16235455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1981 -3.8665 0.9259 3.9808

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2383 -110.9948 -122.4613 -5.0324 -5.4065 0.5472

JOB |

Energies

Energy Value Units
SCF Done: -1244.16225405 Eh
Zero-point correction 0.254614 Eh
Thermal correction to Energy 0.271949 Eh
Thermal correction to Enthalpy 0.272894 Eh
Thermal correction to Gibbs Free Energy 0.207188 Eh
Sum of electronic and zero-point Energies -1243.907640 Eh
Sum of electronic and thermal Energies -1243.890305 Eh
Sum of electronic and thermal Enthalpies -1243.889360 Eh
Sum of electronic and thermal Free Energies -1243.955066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3914 3.7675 1.2245 3.9808

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7975 -113.8111 -123.2657 -3.8175 1.5883 0.3600

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