GENERAL INFO

Title: 000086801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 15 Cl 1 N 3 O 1
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1469.03533817 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.9393 1.7203 1.8921 7.3955

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.4391 -102.4532 -146.8475 -14.1177 18.5236 2.4883

JOB |

Energies

Energy Value Units
SCF Done: -1469.03534196 Eh
Zero-point correction 0.303657 Eh
Thermal correction to Energy 0.322737 Eh
Thermal correction to Enthalpy 0.323681 Eh
Thermal correction to Gibbs Free Energy 0.255628 Eh
Sum of electronic and zero-point Energies -1468.731685 Eh
Sum of electronic and thermal Energies -1468.712605 Eh
Sum of electronic and thermal Enthalpies -1468.711661 Eh
Sum of electronic and thermal Free Energies -1468.779714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4380 -1.6790 1.4912 7.7696

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5071 -102.4602 -145.5925 -13.2996 -21.8275 0.1503

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