GENERAL INFO

Title: 000245911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152060
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: -1088.59304535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5190 1.2624 1.1281 1.7707

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5916 -99.8579 -89.1101 -1.1690 7.2335 0.5607

JOB |

Energies

Energy Value Units
SCF Done: -1088.59303418 Eh
Zero-point correction 0.178994 Eh
Thermal correction to Energy 0.192675 Eh
Thermal correction to Enthalpy 0.193619 Eh
Thermal correction to Gibbs Free Energy 0.136559 Eh
Sum of electronic and zero-point Energies -1088.414040 Eh
Sum of electronic and thermal Energies -1088.400359 Eh
Sum of electronic and thermal Enthalpies -1088.399415 Eh
Sum of electronic and thermal Free Energies -1088.456475 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1877 -1.4851 -0.9460 1.7707

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3077 -99.8278 -89.1645 -1.9770 -6.8768 3.2538

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