GENERAL INFO

Title: 000293786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190283
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18ClNO4
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: -1625.19188549 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5314 -2.3850 0.1550 2.8385

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.5726 -166.1173 -174.8683 -9.3025 -5.0682 -12.7299

JOB |

Energies

Energy Value Units
SCF Done: -1625.19185656 Eh
Zero-point correction 0.342200 Eh
Thermal correction to Energy 0.366634 Eh
Thermal correction to Enthalpy 0.367579 Eh
Thermal correction to Gibbs Free Energy 0.284074 Eh
Sum of electronic and zero-point Energies -1624.849657 Eh
Sum of electronic and thermal Energies -1624.825222 Eh
Sum of electronic and thermal Enthalpies -1624.824278 Eh
Sum of electronic and thermal Free Energies -1624.907783 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3615 -0.7416 1.3901 2.8388

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.8187 -179.1133 -157.1277 -6.3751 -9.1365 -10.7983

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