GENERAL INFO

Title: 000074571
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 6 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: -746.566975695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8995 0.0000 2.2173 2.3928

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.2760 -45.6954 -55.3907 0.0006 -4.2046 -0.0002

JOB |

Energies

Energy Value Units
SCF Done: -746.566971031 Eh
Zero-point correction 0.105654 Eh
Thermal correction to Energy 0.112625 Eh
Thermal correction to Enthalpy 0.113569 Eh
Thermal correction to Gibbs Free Energy 0.072893 Eh
Sum of electronic and zero-point Energies -746.461317 Eh
Sum of electronic and thermal Energies -746.454346 Eh
Sum of electronic and thermal Enthalpies -746.453402 Eh
Sum of electronic and thermal Free Energies -746.494078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7274 0.0002 2.2797 2.3929

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5948 -45.6953 -54.4891 -0.0001 2.3006 -0.0001

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