GENERAL INFO

Title: 000074890
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41791
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 9 Cl 2 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: -1510.88266184 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8317 1.5088 0.0272 4.1181

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.3941 -113.1405 -102.3108 -8.2752 -6.2079 -4.3726

JOB |

Energies

Energy Value Units
SCF Done: -1510.88263250 Eh
Zero-point correction 0.169673 Eh
Thermal correction to Energy 0.184558 Eh
Thermal correction to Enthalpy 0.185502 Eh
Thermal correction to Gibbs Free Energy 0.125379 Eh
Sum of electronic and zero-point Energies -1510.712959 Eh
Sum of electronic and thermal Energies -1510.698074 Eh
Sum of electronic and thermal Enthalpies -1510.697130 Eh
Sum of electronic and thermal Free Energies -1510.757254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0764 0.5415 -0.2173 4.1180

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.6933 -108.6696 -101.1133 -17.8746 -0.7108 -0.1745

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