GENERAL INFO

Title: 000293576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190446
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H12ClNO2
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: -938.452767045 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7628 0.2871 -1.1019 1.3705

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.9114 -76.8417 -76.6371 -5.4788 -11.5539 1.0242

JOB |

Energies

Energy Value Units
SCF Done: -938.452754330 Eh
Zero-point correction 0.183948 Eh
Thermal correction to Energy 0.195640 Eh
Thermal correction to Enthalpy 0.196584 Eh
Thermal correction to Gibbs Free Energy 0.142790 Eh
Sum of electronic and zero-point Energies -938.268806 Eh
Sum of electronic and thermal Energies -938.257114 Eh
Sum of electronic and thermal Enthalpies -938.256170 Eh
Sum of electronic and thermal Free Energies -938.309964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6602 -0.3275 -1.1551 1.3702

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.0008 -74.4055 -76.0442 -11.2343 -8.3019 2.1118

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