GENERAL INFO

Title: 000213951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H18ClN3O4
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: -1810.55914965 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9147 2.6462 3.5310 6.6049

Quadrupole moment

XX YY ZZ XY XZ YZ
-230.7250 -163.2520 -198.8775 -3.6386 -7.7831 15.8853

JOB |

Energies

Energy Value Units
SCF Done: -1810.55919617 Eh
Zero-point correction 0.363895 Eh
Thermal correction to Energy 0.390050 Eh
Thermal correction to Enthalpy 0.390995 Eh
Thermal correction to Gibbs Free Energy 0.304170 Eh
Sum of electronic and zero-point Energies -1810.195301 Eh
Sum of electronic and thermal Energies -1810.169146 Eh
Sum of electronic and thermal Enthalpies -1810.168202 Eh
Sum of electronic and thermal Free Energies -1810.255026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5404 -1.7278 3.1541 6.6053

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.9597 -178.8819 -188.9571 -0.2029 13.8686 -24.9194

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