GENERAL INFO

Title: 000254311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H10ClNO3
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: -1088.61186782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7935 -3.6865 0.9886 4.7298

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3585 -86.7387 -92.7235 1.7910 8.7244 3.1980

JOB |

Energies

Energy Value Units
SCF Done: -1088.61191306 Eh
Zero-point correction 0.180396 Eh
Thermal correction to Energy 0.193566 Eh
Thermal correction to Enthalpy 0.194510 Eh
Thermal correction to Gibbs Free Energy 0.138936 Eh
Sum of electronic and zero-point Energies -1088.431517 Eh
Sum of electronic and thermal Energies -1088.418347 Eh
Sum of electronic and thermal Enthalpies -1088.417403 Eh
Sum of electronic and thermal Free Energies -1088.472977 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6532 -3.6263 1.4777 4.7300

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9344 -86.2345 -91.3264 4.0113 9.0562 1.7558

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