GENERAL INFO

Title: 000043966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 24 Cl 1 N 2 O 3
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1798.31992243 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9333 4.7647 3.6855 6.0956

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8371 -152.5151 -175.0596 6.5153 19.9641 7.3234

JOB |

Energies

Energy Value Units
SCF Done: -1798.31992608 Eh
Zero-point correction 0.439958 Eh
Thermal correction to Energy 0.468929 Eh
Thermal correction to Enthalpy 0.469873 Eh
Thermal correction to Gibbs Free Energy 0.378331 Eh
Sum of electronic and zero-point Energies -1797.879968 Eh
Sum of electronic and thermal Energies -1797.850997 Eh
Sum of electronic and thermal Enthalpies -1797.850053 Eh
Sum of electronic and thermal Free Energies -1797.941595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2323 -4.8914 3.6343 6.4898

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4531 -152.7099 -176.2216 1.8678 -18.4324 -5.7442

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