GENERAL INFO

Title: 000039938
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 Cl 2 N 2 O 2
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: -1834.90508105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6941 -4.2278 -0.4976 4.5817

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.7984 -167.4332 -147.0045 -22.4158 -3.1633 -1.8693

JOB |

Energies

Energy Value Units
SCF Done: -1834.90508424 Eh
Zero-point correction 0.272746 Eh
Thermal correction to Energy 0.292588 Eh
Thermal correction to Enthalpy 0.293532 Eh
Thermal correction to Gibbs Free Energy 0.223306 Eh
Sum of electronic and zero-point Energies -1834.632338 Eh
Sum of electronic and thermal Energies -1834.612496 Eh
Sum of electronic and thermal Enthalpies -1834.611552 Eh
Sum of electronic and thermal Free Energies -1834.681779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3200 3.9485 -0.1568 4.5823

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7779 -162.3791 -146.7126 28.4904 1.4822 1.7130

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