GENERAL INFO

Title: 000066770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 Cl 1 N 1
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: -785.839941122 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1863 -2.1241 0.0440 2.4333

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1501 -49.9131 -64.9964 4.6354 0.1608 0.0077

JOB |

Energies

Energy Value Units
SCF Done: -785.839943330 Eh
Zero-point correction 0.132734 Eh
Thermal correction to Energy 0.141763 Eh
Thermal correction to Enthalpy 0.142707 Eh
Thermal correction to Gibbs Free Energy 0.098107 Eh
Sum of electronic and zero-point Energies -785.707210 Eh
Sum of electronic and thermal Energies -785.698180 Eh
Sum of electronic and thermal Enthalpies -785.697236 Eh
Sum of electronic and thermal Free Energies -785.741836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3621 2.0157 0.0549 2.4334

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9305 -49.0906 -64.9946 3.2207 -0.2026 -0.0066

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