GENERAL INFO

Title: 000010816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6359
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 7 Cl 1 N 2 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: -915.048565703 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2779 -1.9958 -0.3675 2.0483

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.6005 -67.3531 -72.0389 3.3728 -0.2784 -3.1773

JOB |

Energies

Energy Value Units
SCF Done: -915.048562756 Eh
Zero-point correction 0.131641 Eh
Thermal correction to Energy 0.142146 Eh
Thermal correction to Enthalpy 0.143090 Eh
Thermal correction to Gibbs Free Energy 0.094546 Eh
Sum of electronic and zero-point Energies -914.916922 Eh
Sum of electronic and thermal Energies -914.906417 Eh
Sum of electronic and thermal Enthalpies -914.905473 Eh
Sum of electronic and thermal Free Energies -914.954016 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3706 -1.9662 -0.4385 2.0484

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0803 -67.8544 -72.3272 4.2337 -0.0432 -3.2341

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