GENERAL INFO

Title: 000289435
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183395
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H7ClN2O
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: -915.082240105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4944 -0.5695 0.0332 1.5996

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2513 -76.0500 -72.7423 2.3822 -1.1173 -1.4741

JOB |

Energies

Energy Value Units
SCF Done: -915.082239289 Eh
Zero-point correction 0.132156 Eh
Thermal correction to Energy 0.141964 Eh
Thermal correction to Enthalpy 0.142908 Eh
Thermal correction to Gibbs Free Energy 0.095213 Eh
Sum of electronic and zero-point Energies -914.950083 Eh
Sum of electronic and thermal Energies -914.940275 Eh
Sum of electronic and thermal Enthalpies -914.939331 Eh
Sum of electronic and thermal Free Energies -914.987027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5918 0.1544 -0.0016 1.5993

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7495 -76.3604 -72.4182 2.1658 0.0078 0.0006

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