GENERAL INFO

Title: 000122031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92161
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 18 Cl 1 N 5 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: -1655.51555389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1233 -5.6145 -3.4587 8.3506

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.6314 -208.5727 -172.9391 4.8245 4.8153 6.4255

JOB |

Energies

Energy Value Units
SCF Done: -1655.51553679 Eh
Zero-point correction 0.345224 Eh
Thermal correction to Energy 0.371054 Eh
Thermal correction to Enthalpy 0.371998 Eh
Thermal correction to Gibbs Free Energy 0.288210 Eh
Sum of electronic and zero-point Energies -1655.170313 Eh
Sum of electronic and thermal Energies -1655.144483 Eh
Sum of electronic and thermal Enthalpies -1655.143539 Eh
Sum of electronic and thermal Free Energies -1655.227327 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0090 -3.1990 3.2221 8.3511

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.3348 -207.9451 -174.4930 9.1616 3.9291 0.3275

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