GENERAL INFO

Title: 000060309
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 20 Cl 1 N 5 O 1
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: -1771.90740432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8131 -0.9357 -1.1307 1.6778

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.5180 -185.6352 -187.1033 28.2197 -0.4536 6.8368

JOB |

Energies

Energy Value Units
SCF Done: -1771.90740852 Eh
Zero-point correction 0.394842 Eh
Thermal correction to Energy 0.422274 Eh
Thermal correction to Enthalpy 0.423218 Eh
Thermal correction to Gibbs Free Energy 0.333404 Eh
Sum of electronic and zero-point Energies -1771.512567 Eh
Sum of electronic and thermal Energies -1771.485135 Eh
Sum of electronic and thermal Enthalpies -1771.484191 Eh
Sum of electronic and thermal Free Energies -1771.574005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7082 1.1434 -1.0029 1.6777

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.6412 -189.7102 -189.0483 27.5220 3.3880 -6.6989

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