GENERAL INFO

Title: 000016286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10848
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 Cl 1 N 1 O 2
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: -1013.45361405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1063 -2.6774 -0.9835 4.9997

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5014 -78.3952 -85.8118 0.3509 -6.1522 -0.1477

JOB |

Energies

Energy Value Units
SCF Done: -1013.45360105 Eh
Zero-point correction 0.176062 Eh
Thermal correction to Energy 0.188549 Eh
Thermal correction to Enthalpy 0.189493 Eh
Thermal correction to Gibbs Free Energy 0.135412 Eh
Sum of electronic and zero-point Energies -1013.277539 Eh
Sum of electronic and thermal Energies -1013.265052 Eh
Sum of electronic and thermal Enthalpies -1013.264108 Eh
Sum of electronic and thermal Free Energies -1013.318189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9459 2.9537 0.8380 4.9997

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7954 -78.2348 -85.6480 -1.7431 5.7634 -0.2559

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