GENERAL INFO

Title: 000063293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43827
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 16 Cl 2 N 4 O 3
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: -2401.11632981 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7065 -3.9779 -0.4731 4.3542

Quadrupole moment

XX YY ZZ XY XZ YZ
-214.8530 -241.3527 -203.2145 -11.6008 -0.6060 -12.4057

JOB |

Energies

Energy Value Units
SCF Done: -2401.11632739 Eh
Zero-point correction 0.365089 Eh
Thermal correction to Energy 0.394862 Eh
Thermal correction to Enthalpy 0.395806 Eh
Thermal correction to Gibbs Free Energy 0.299383 Eh
Sum of electronic and zero-point Energies -2400.751238 Eh
Sum of electronic and thermal Energies -2400.721466 Eh
Sum of electronic and thermal Enthalpies -2400.720521 Eh
Sum of electronic and thermal Free Energies -2400.816944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3096 -3.8675 -1.5117 4.3541

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.4828 -227.3979 -213.0236 -13.8664 -6.4057 -20.2271

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