GENERAL INFO

Title: 000201558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119501
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 Cl 3 N 1 O 4
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: -2312.02369321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5350 5.6986 -0.1260 6.2382

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.1934 -145.7004 -154.6428 21.1634 1.0155 -6.5946

JOB |

Energies

Energy Value Units
SCF Done: -2312.02367909 Eh
Zero-point correction 0.220640 Eh
Thermal correction to Energy 0.242070 Eh
Thermal correction to Enthalpy 0.243015 Eh
Thermal correction to Gibbs Free Energy 0.166512 Eh
Sum of electronic and zero-point Energies -2311.803039 Eh
Sum of electronic and thermal Energies -2311.781609 Eh
Sum of electronic and thermal Enthalpies -2311.780664 Eh
Sum of electronic and thermal Free Energies -2311.857167 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3990 6.0784 0.0679 6.2377

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2813 -137.2111 -154.7482 19.7641 2.5842 -4.7478

Report data Creative Commons License
This HTML file Creative Commons License