GENERAL INFO

Title: 000065558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38565
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 23 Cl 1 N 6 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: -1941.59450478 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3889 -7.5184 -0.5879 7.5514

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9308 -215.2765 -211.6580 4.1002 -66.0957 -1.9305

JOB |

Energies

Energy Value Units
SCF Done: -1941.59452021 Eh
Zero-point correction 0.445948 Eh
Thermal correction to Energy 0.477071 Eh
Thermal correction to Enthalpy 0.478015 Eh
Thermal correction to Gibbs Free Energy 0.377890 Eh
Sum of electronic and zero-point Energies -1941.148572 Eh
Sum of electronic and thermal Energies -1941.117449 Eh
Sum of electronic and thermal Enthalpies -1941.116505 Eh
Sum of electronic and thermal Free Energies -1941.216630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4194 -7.4774 -0.9659 7.5512

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.9070 -213.7029 -211.8018 7.6698 -65.7960 -1.8413

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