GENERAL INFO

Title: 000026009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17223
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 8 Cl 1 N 1 O 3
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: -1087.40861978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7050 -2.0774 -0.4812 3.4445

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9984 -90.7489 -90.4415 8.2672 1.0458 -3.2330

JOB |

Energies

Energy Value Units
SCF Done: -1087.40862954 Eh
Zero-point correction 0.156668 Eh
Thermal correction to Energy 0.169865 Eh
Thermal correction to Enthalpy 0.170809 Eh
Thermal correction to Gibbs Free Energy 0.113723 Eh
Sum of electronic and zero-point Energies -1087.251962 Eh
Sum of electronic and thermal Energies -1087.238765 Eh
Sum of electronic and thermal Enthalpies -1087.237821 Eh
Sum of electronic and thermal Free Energies -1087.294906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7331 -2.0921 -0.1316 3.4445

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.0018 -92.9164 -89.1432 8.4276 0.0102 -2.3956

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