GENERAL INFO

Title: 000271553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171958
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H8ClN
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: -861.955140132 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1971 1.0726 0.0000 4.3320

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0805 -60.3832 -76.0351 6.4724 -0.0006 -0.0006

JOB |

Energies

Energy Value Units
SCF Done: -861.955152895 Eh
Zero-point correction 0.145213 Eh
Thermal correction to Energy 0.154635 Eh
Thermal correction to Enthalpy 0.155579 Eh
Thermal correction to Gibbs Free Energy 0.110257 Eh
Sum of electronic and zero-point Energies -861.809940 Eh
Sum of electronic and thermal Energies -861.800518 Eh
Sum of electronic and thermal Enthalpies -861.799574 Eh
Sum of electronic and thermal Free Energies -861.844896 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1295 -1.3089 0.0000 4.3319

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.7964 -59.9730 -76.0353 -5.8934 0.0003 -0.0005

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