GENERAL INFO

Title: 000084784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 20 Cl 1 N 5 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: -1959.12842784 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.3637 -3.6253 3.3208 12.3816

Quadrupole moment

XX YY ZZ XY XZ YZ
-279.0245 -218.4004 -195.9494 38.9330 2.8849 -10.4796

JOB |

Energies

Energy Value Units
SCF Done: -1959.12837257 Eh
Zero-point correction 0.398822 Eh
Thermal correction to Energy 0.429777 Eh
Thermal correction to Enthalpy 0.430722 Eh
Thermal correction to Gibbs Free Energy 0.328209 Eh
Sum of electronic and zero-point Energies -1958.729550 Eh
Sum of electronic and thermal Energies -1958.698595 Eh
Sum of electronic and thermal Enthalpies -1958.697651 Eh
Sum of electronic and thermal Free Energies -1958.800164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.4632 -0.7601 -4.6171 12.3815

Quadrupole moment

XX YY ZZ XY XZ YZ
-275.5590 -214.9662 -196.0532 -24.5654 -31.9870 -11.1526

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