GENERAL INFO

Title: 000271278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172177
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H12ClN
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: -1168.77292542 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1549 1.6209 -0.0422 2.6968

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6822 -98.5995 -125.0868 3.3950 -0.0088 -0.4072

JOB |

Energies

Energy Value Units
SCF Done: -1168.77292533 Eh
Zero-point correction 0.235476 Eh
Thermal correction to Energy 0.250713 Eh
Thermal correction to Enthalpy 0.251657 Eh
Thermal correction to Gibbs Free Energy 0.190933 Eh
Sum of electronic and zero-point Energies -1168.537450 Eh
Sum of electronic and thermal Energies -1168.522213 Eh
Sum of electronic and thermal Enthalpies -1168.521269 Eh
Sum of electronic and thermal Free Energies -1168.581993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1881 1.5759 0.0018 2.6965

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8367 -98.3240 -125.0931 2.2490 -0.0071 0.0115

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