GENERAL INFO

Title: 000148440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 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: -1430.83615736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2220 -3.3513 -0.9405 3.4879

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.8059 -114.0549 -142.1543 1.2612 4.6082 9.1609

JOB |

Energies

Energy Value Units
SCF Done: -1430.83612296 Eh
Zero-point correction 0.298125 Eh
Thermal correction to Energy 0.318495 Eh
Thermal correction to Enthalpy 0.319439 Eh
Thermal correction to Gibbs Free Energy 0.247644 Eh
Sum of electronic and zero-point Energies -1430.537998 Eh
Sum of electronic and thermal Energies -1430.517628 Eh
Sum of electronic and thermal Enthalpies -1430.516684 Eh
Sum of electronic and thermal Free Energies -1430.588479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1657 3.3334 -1.0121 3.4876

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.3139 -115.7832 -140.9064 7.0520 -4.3025 -9.7223

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