GENERAL INFO

Title: 000296453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H10ClNO3
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: -1126.62118028 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9726 1.4935 -2.5308 3.0954

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1110 -92.5873 -93.8770 -1.6949 7.2566 4.7124

JOB |

Energies

Energy Value Units
SCF Done: -1126.62122671 Eh
Zero-point correction 0.184278 Eh
Thermal correction to Energy 0.198024 Eh
Thermal correction to Enthalpy 0.198968 Eh
Thermal correction to Gibbs Free Energy 0.143915 Eh
Sum of electronic and zero-point Energies -1126.436949 Eh
Sum of electronic and thermal Energies -1126.423203 Eh
Sum of electronic and thermal Enthalpies -1126.422259 Eh
Sum of electronic and thermal Free Energies -1126.477311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1212 1.0074 2.7037 3.0954

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1056 -92.1982 -95.0534 4.3596 6.6335 -5.3958

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