GENERAL INFO

Title: 000088602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 6 Cl 1 N 1 O 2
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: -1049.10059841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3875 -0.7065 0.0004 5.4336

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5063 -92.4265 -88.9362 -1.7225 0.0020 0.0009

JOB |

Energies

Energy Value Units
SCF Done: -1049.10060913 Eh
Zero-point correction 0.136210 Eh
Thermal correction to Energy 0.147677 Eh
Thermal correction to Enthalpy 0.148622 Eh
Thermal correction to Gibbs Free Energy 0.097880 Eh
Sum of electronic and zero-point Energies -1048.964400 Eh
Sum of electronic and thermal Energies -1048.952932 Eh
Sum of electronic and thermal Enthalpies -1048.951987 Eh
Sum of electronic and thermal Free Energies -1049.002729 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.4010 -0.5949 0.0004 5.4337

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8991 -92.5053 -88.9362 -1.7221 0.0015 0.0010

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