GENERAL INFO

Title: 000099349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 7 Cl 1 N 2
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: -916.009149181 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4113 -0.8214 0.0035 2.5474

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.5452 -66.2780 -81.3246 10.3822 0.0091 0.0080

JOB |

Energies

Energy Value Units
SCF Done: -916.009158882 Eh
Zero-point correction 0.139032 Eh
Thermal correction to Energy 0.147721 Eh
Thermal correction to Enthalpy 0.148665 Eh
Thermal correction to Gibbs Free Energy 0.104450 Eh
Sum of electronic and zero-point Energies -915.870127 Eh
Sum of electronic and thermal Energies -915.861438 Eh
Sum of electronic and thermal Enthalpies -915.860494 Eh
Sum of electronic and thermal Free Energies -915.904709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2906 1.1147 0.0035 2.5475

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4993 -63.7435 -81.3252 7.0003 -0.0088 -0.0083

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