GENERAL INFO

Title: 000224860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130608
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H7ClN2
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: -916.046455404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5654 2.2432 -0.0056 2.3134

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2812 -67.7682 -81.3268 -9.5249 -0.0069 -0.0126

JOB |

Energies

Energy Value Units
SCF Done: -916.046443718 Eh
Zero-point correction 0.140451 Eh
Thermal correction to Energy 0.149928 Eh
Thermal correction to Enthalpy 0.150873 Eh
Thermal correction to Gibbs Free Energy 0.105582 Eh
Sum of electronic and zero-point Energies -915.905993 Eh
Sum of electronic and thermal Energies -915.896515 Eh
Sum of electronic and thermal Enthalpies -915.895571 Eh
Sum of electronic and thermal Free Energies -915.940861 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1834 -0.7641 0.0064 2.3133

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6535 -58.0023 -81.3260 -3.2681 0.0188 -0.0053

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