GENERAL INFO

Title: 000053506
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37247
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 Cl 1 N 3 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: -1355.65301599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5657 3.0115 2.2736 4.5631

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8399 -130.7662 -138.9837 1.3360 4.3591 -3.2210

JOB |

Energies

Energy Value Units
SCF Done: -1355.65301014 Eh
Zero-point correction 0.293605 Eh
Thermal correction to Energy 0.313559 Eh
Thermal correction to Enthalpy 0.314503 Eh
Thermal correction to Gibbs Free Energy 0.244874 Eh
Sum of electronic and zero-point Energies -1355.359405 Eh
Sum of electronic and thermal Energies -1355.339451 Eh
Sum of electronic and thermal Enthalpies -1355.338507 Eh
Sum of electronic and thermal Free Energies -1355.408136 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5694 1.5925 -2.3554 4.5634

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.6797 -128.0240 -139.3167 4.2313 2.7310 3.5993

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