GENERAL INFO

Title: 000268974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14ClN
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: -1169.98586949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4979 -2.4577 -2.7969 5.1087

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9552 -111.3852 -115.9993 -14.4913 -10.9318 0.1460

JOB |

Energies

Energy Value Units
SCF Done: -1169.98583066 Eh
Zero-point correction 0.257938 Eh
Thermal correction to Energy 0.273950 Eh
Thermal correction to Enthalpy 0.274894 Eh
Thermal correction to Gibbs Free Energy 0.212281 Eh
Sum of electronic and zero-point Energies -1169.727892 Eh
Sum of electronic and thermal Energies -1169.711881 Eh
Sum of electronic and thermal Enthalpies -1169.710936 Eh
Sum of electronic and thermal Free Energies -1169.773550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4084 3.8050 -0.0027 5.1083

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0057 -113.8637 -114.3048 -16.7357 -3.8017 0.3651

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