GENERAL INFO

Title: 000055998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36759
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -1201.53146104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4138 1.2915 -0.3482 1.9463

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7177 -101.0391 -101.9310 6.4223 1.8072 4.0291

JOB |

Energies

Energy Value Units
SCF Done: -1201.53145959 Eh
Zero-point correction 0.173180 Eh
Thermal correction to Energy 0.187595 Eh
Thermal correction to Enthalpy 0.188539 Eh
Thermal correction to Gibbs Free Energy 0.129135 Eh
Sum of electronic and zero-point Energies -1201.358280 Eh
Sum of electronic and thermal Energies -1201.343864 Eh
Sum of electronic and thermal Enthalpies -1201.342920 Eh
Sum of electronic and thermal Free Energies -1201.402324 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3533 1.3592 0.3305 1.9463

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.3036 -100.2255 -101.8491 -5.2841 1.7331 -4.1159

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