GENERAL INFO

Title: 000063333
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 27 H 24 Cl 1 N 3 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: -1816.20633448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2310 -0.3072 1.0394 4.3676

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1427 -211.1119 -190.7137 -5.5019 7.2844 -6.9094

JOB |

Energies

Energy Value Units
SCF Done: -1816.20620486 Eh
Zero-point correction 0.445980 Eh
Thermal correction to Energy 0.474832 Eh
Thermal correction to Enthalpy 0.475776 Eh
Thermal correction to Gibbs Free Energy 0.384036 Eh
Sum of electronic and zero-point Energies -1815.760225 Eh
Sum of electronic and thermal Energies -1815.731373 Eh
Sum of electronic and thermal Enthalpies -1815.730428 Eh
Sum of electronic and thermal Free Energies -1815.822169 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5097 -3.5741 0.0745 4.3678

Quadrupole moment

XX YY ZZ XY XZ YZ
-203.5278 -184.4367 -188.1434 -12.7331 2.8696 13.4905

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