GENERAL INFO

Title: 000088044
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62796
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: -1087.41069813 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7062 -1.6193 0.8827 2.5124

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7546 -74.7966 -90.0426 17.5481 -0.4858 -1.6585

JOB |

Energies

Energy Value Units
SCF Done: -1087.41067033 Eh
Zero-point correction 0.156207 Eh
Thermal correction to Energy 0.169526 Eh
Thermal correction to Enthalpy 0.170470 Eh
Thermal correction to Gibbs Free Energy 0.113874 Eh
Sum of electronic and zero-point Energies -1087.254463 Eh
Sum of electronic and thermal Energies -1087.241145 Eh
Sum of electronic and thermal Enthalpies -1087.240200 Eh
Sum of electronic and thermal Free Energies -1087.296796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7272 -1.6116 -0.8563 2.5127

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5986 -76.0965 -90.2983 -18.5162 0.6277 1.3833

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