GENERAL INFO

Title: 000147671
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 Cl 1 N 1 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: -1470.57657706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2558 0.6071 -0.3215 2.3581

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4416 -145.0070 -140.2127 -12.1195 -7.5048 -2.2845

JOB |

Energies

Energy Value Units
SCF Done: -1470.57660685 Eh
Zero-point correction 0.274548 Eh
Thermal correction to Energy 0.294726 Eh
Thermal correction to Enthalpy 0.295671 Eh
Thermal correction to Gibbs Free Energy 0.223183 Eh
Sum of electronic and zero-point Energies -1470.302059 Eh
Sum of electronic and thermal Energies -1470.281880 Eh
Sum of electronic and thermal Enthalpies -1470.280936 Eh
Sum of electronic and thermal Free Energies -1470.353424 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2253 -0.5648 0.5409 2.3587

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8640 -147.2345 -139.2539 14.5555 2.2813 -0.1282

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