GENERAL INFO

Title: 000075460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49043
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 8 Cl 1 N 1 O 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: -860.966291229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3896 0.6530 0.0011 1.5354

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.4023 -56.8544 -70.3262 -11.0596 -0.0015 0.0030

JOB |

Energies

Energy Value Units
SCF Done: -860.966252042 Eh
Zero-point correction 0.137173 Eh
Thermal correction to Energy 0.146982 Eh
Thermal correction to Enthalpy 0.147926 Eh
Thermal correction to Gibbs Free Energy 0.102141 Eh
Sum of electronic and zero-point Energies -860.829079 Eh
Sum of electronic and thermal Energies -860.819270 Eh
Sum of electronic and thermal Enthalpies -860.818326 Eh
Sum of electronic and thermal Free Energies -860.864111 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4261 0.5700 0.0011 1.5358

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.7764 -55.4564 -70.3257 -10.6426 -0.0012 0.0031

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