GENERAL INFO

Title: 000260973
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158651
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H10ClNO3
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: -1354.99595159 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6095 5.1658 -1.7255 6.0392

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2884 -127.5607 -130.4910 -6.0964 2.5935 1.9934

JOB |

Energies

Energy Value Units
SCF Done: -1354.99595110 Eh
Zero-point correction 0.220567 Eh
Thermal correction to Energy 0.237817 Eh
Thermal correction to Enthalpy 0.238761 Eh
Thermal correction to Gibbs Free Energy 0.174150 Eh
Sum of electronic and zero-point Energies -1354.775384 Eh
Sum of electronic and thermal Energies -1354.758134 Eh
Sum of electronic and thermal Enthalpies -1354.757190 Eh
Sum of electronic and thermal Free Energies -1354.821801 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8652 -5.6554 1.0070 6.0395

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1848 -127.3491 -129.6004 9.3278 -2.7756 1.7985

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