GENERAL INFO

Title: 000272421
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H8ClN
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: -899.978821733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4804 -1.7551 0.0013 1.8196

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0124 -68.1310 -83.3498 5.4360 -0.0084 0.0067

JOB |

Energies

Energy Value Units
SCF Done: -899.978831418 Eh
Zero-point correction 0.150809 Eh
Thermal correction to Energy 0.159654 Eh
Thermal correction to Enthalpy 0.160598 Eh
Thermal correction to Gibbs Free Energy 0.116177 Eh
Sum of electronic and zero-point Energies -899.828023 Eh
Sum of electronic and thermal Energies -899.819178 Eh
Sum of electronic and thermal Enthalpies -899.818233 Eh
Sum of electronic and thermal Free Energies -899.862654 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7064 1.6773 0.0008 1.8200

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7510 -66.3391 -83.3507 3.4782 0.0086 -0.0077

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