GENERAL INFO

Title: 000295078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185754
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H14ClNO
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: -1169.02656737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6225 -2.6276 -1.3104 3.3547

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9197 -114.4809 -112.8392 3.7034 -3.9963 3.1882

JOB |

Energies

Energy Value Units
SCF Done: -1169.02657405 Eh
Zero-point correction 0.250753 Eh
Thermal correction to Energy 0.267004 Eh
Thermal correction to Enthalpy 0.267949 Eh
Thermal correction to Gibbs Free Energy 0.204736 Eh
Sum of electronic and zero-point Energies -1168.775821 Eh
Sum of electronic and thermal Energies -1168.759570 Eh
Sum of electronic and thermal Enthalpies -1168.758626 Eh
Sum of electronic and thermal Free Energies -1168.821838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8778 2.5963 0.9936 3.3547

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4215 -111.7003 -118.0852 -2.5635 2.3261 -1.2033

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