GENERAL INFO

Title: 000060484
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45547
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 10 Cl 1 N 3 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: -1539.43876556 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1096 -0.7264 0.8080 2.3730

Quadrupole moment

XX YY ZZ XY XZ YZ
-192.0360 -150.0486 -143.6686 -14.5077 7.2064 -4.2769

JOB |

Energies

Energy Value Units
SCF Done: -1539.43872523 Eh
Zero-point correction 0.233850 Eh
Thermal correction to Energy 0.253818 Eh
Thermal correction to Enthalpy 0.254762 Eh
Thermal correction to Gibbs Free Energy 0.181789 Eh
Sum of electronic and zero-point Energies -1539.204875 Eh
Sum of electronic and thermal Energies -1539.184907 Eh
Sum of electronic and thermal Enthalpies -1539.183963 Eh
Sum of electronic and thermal Free Energies -1539.256936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0816 1.0200 -0.5090 2.3733

Quadrupole moment

XX YY ZZ XY XZ YZ
-193.9830 -145.3572 -147.3542 14.9091 -0.7936 -5.5754

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