GENERAL INFO

Title: 000043563
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29199
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 Cl 1 N 1 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: -1245.10584141 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6888 3.4511 0.6837 4.4280

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1732 -127.7809 -115.4770 -16.9557 14.3917 -0.1704

JOB |

Energies

Energy Value Units
SCF Done: -1245.10577058 Eh
Zero-point correction 0.262294 Eh
Thermal correction to Energy 0.279323 Eh
Thermal correction to Enthalpy 0.280267 Eh
Thermal correction to Gibbs Free Energy 0.215304 Eh
Sum of electronic and zero-point Energies -1244.843477 Eh
Sum of electronic and thermal Energies -1244.826448 Eh
Sum of electronic and thermal Enthalpies -1244.825503 Eh
Sum of electronic and thermal Free Energies -1244.890467 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1702 -3.0491 2.3667 4.4280

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.5197 -122.5910 -118.7234 -22.9519 -5.0085 2.4235

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