GENERAL INFO

Title: 000016779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12179
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 6 Cl 5 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: -3078.33056376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7818 0.8880 -3.7498 4.2455

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.1534 -163.0786 -166.6917 0.6492 -2.8516 1.2510

JOB |

Energies

Energy Value Units
SCF Done: -3078.33057558 Eh
Zero-point correction 0.163423 Eh
Thermal correction to Energy 0.183872 Eh
Thermal correction to Enthalpy 0.184817 Eh
Thermal correction to Gibbs Free Energy 0.111194 Eh
Sum of electronic and zero-point Energies -3078.167153 Eh
Sum of electronic and thermal Energies -3078.146703 Eh
Sum of electronic and thermal Enthalpies -3078.145759 Eh
Sum of electronic and thermal Free Energies -3078.219382 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8578 -3.8174 -0.0310 4.2456

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7277 -168.0646 -162.7142 2.8253 0.0449 0.0645

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