GENERAL INFO

Title: 000053539
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35264
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 12 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: -1544.52985618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7416 -0.6586 -1.8821 3.3900

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4817 -153.1710 -144.2174 37.2315 7.4632 -5.1937

JOB |

Energies

Energy Value Units
SCF Done: -1544.52983858 Eh
Zero-point correction 0.255003 Eh
Thermal correction to Energy 0.276019 Eh
Thermal correction to Enthalpy 0.276963 Eh
Thermal correction to Gibbs Free Energy 0.202202 Eh
Sum of electronic and zero-point Energies -1544.274836 Eh
Sum of electronic and thermal Energies -1544.253819 Eh
Sum of electronic and thermal Enthalpies -1544.252875 Eh
Sum of electronic and thermal Free Energies -1544.327637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7899 -0.5350 -1.8513 3.3908

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9296 -150.2791 -145.9794 36.5927 10.9077 -7.0594

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