GENERAL INFO

Title: 000295096
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185732
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: -1169.03048844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6219 -1.5723 1.1211 2.0287

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3668 -116.2572 -113.5478 -3.8788 -9.2147 -0.3336

JOB |

Energies

Energy Value Units
SCF Done: -1169.03045888 Eh
Zero-point correction 0.250325 Eh
Thermal correction to Energy 0.266850 Eh
Thermal correction to Enthalpy 0.267794 Eh
Thermal correction to Gibbs Free Energy 0.203530 Eh
Sum of electronic and zero-point Energies -1168.780134 Eh
Sum of electronic and thermal Energies -1168.763609 Eh
Sum of electronic and thermal Enthalpies -1168.762664 Eh
Sum of electronic and thermal Free Energies -1168.826929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3579 1.5036 1.3134 2.0283

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3562 -112.2102 -117.4769 -10.1966 3.8931 -0.5884

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