GENERAL INFO

Title: 000043090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 15 Cl 1 N 2 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: -1563.89703743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4396 -2.5571 0.9485 3.0839

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6485 -159.4250 -148.2354 -0.1531 -7.8421 -6.8444

JOB |

Energies

Energy Value Units
SCF Done: -1563.89703038 Eh
Zero-point correction 0.294122 Eh
Thermal correction to Energy 0.317208 Eh
Thermal correction to Enthalpy 0.318152 Eh
Thermal correction to Gibbs Free Energy 0.238895 Eh
Sum of electronic and zero-point Energies -1563.602908 Eh
Sum of electronic and thermal Energies -1563.579823 Eh
Sum of electronic and thermal Enthalpies -1563.578878 Eh
Sum of electronic and thermal Free Energies -1563.658136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4279 2.5936 0.8636 3.0840

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5355 -159.1578 -147.9773 -1.1827 8.3008 6.9770

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