GENERAL INFO

Title: 000053530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37234
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 10 Cl 1 N 1 O 5
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: -1505.27714246 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1915 -0.7400 -2.6272 2.7362

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1995 -154.5427 -129.6440 25.3770 1.5762 6.8506

JOB |

Energies

Energy Value Units
SCF Done: -1505.27719618 Eh
Zero-point correction 0.227466 Eh
Thermal correction to Energy 0.247026 Eh
Thermal correction to Enthalpy 0.247971 Eh
Thermal correction to Gibbs Free Energy 0.175902 Eh
Sum of electronic and zero-point Energies -1505.049730 Eh
Sum of electronic and thermal Energies -1505.030170 Eh
Sum of electronic and thermal Enthalpies -1505.029226 Eh
Sum of electronic and thermal Free Energies -1505.101294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3100 1.0383 2.5128 2.7365

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8667 -151.5181 -131.5740 -25.0414 2.2397 10.8041

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