GENERAL INFO

Title: 000090940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60348
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 10 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: -1012.48275080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2793 4.1965 1.6376 5.0485

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.8496 -73.8735 -82.4115 5.0769 5.4806 4.3705

JOB |

Energies

Energy Value Units
SCF Done: -1012.48277531 Eh
Zero-point correction 0.168977 Eh
Thermal correction to Energy 0.181090 Eh
Thermal correction to Enthalpy 0.182034 Eh
Thermal correction to Gibbs Free Energy 0.128869 Eh
Sum of electronic and zero-point Energies -1012.313798 Eh
Sum of electronic and thermal Energies -1012.301686 Eh
Sum of electronic and thermal Enthalpies -1012.300741 Eh
Sum of electronic and thermal Free Energies -1012.353906 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0172 4.3790 -1.4985 5.0488

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4415 -75.5152 -80.0667 -2.8059 6.7675 -4.8701

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