GENERAL INFO

Title: 000063624
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41544
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 17 Cl 1 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: -1941.74171867 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0070 -4.7309 2.3489 6.0779

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.3377 -236.5239 -203.2675 -7.2574 1.9601 -0.3990

JOB |

Energies

Energy Value Units
SCF Done: -1941.74164534 Eh
Zero-point correction 0.374604 Eh
Thermal correction to Energy 0.402401 Eh
Thermal correction to Enthalpy 0.403346 Eh
Thermal correction to Gibbs Free Energy 0.312623 Eh
Sum of electronic and zero-point Energies -1941.367041 Eh
Sum of electronic and thermal Energies -1941.339244 Eh
Sum of electronic and thermal Enthalpies -1941.338300 Eh
Sum of electronic and thermal Free Energies -1941.429022 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4752 -4.6575 -1.7789 6.0773

Quadrupole moment

XX YY ZZ XY XZ YZ
-165.3802 -232.5430 -203.2474 12.5662 0.6749 5.1132

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