GENERAL INFO

Title: 000159009
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 14 Cl 1 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1433.42471009 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1139 6.1655 1.7570 6.5070

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4310 -162.3816 -130.4877 3.4427 -5.7876 -3.0313

JOB |

Energies

Energy Value Units
SCF Done: -1433.42474865 Eh
Zero-point correction 0.276021 Eh
Thermal correction to Energy 0.295407 Eh
Thermal correction to Enthalpy 0.296352 Eh
Thermal correction to Gibbs Free Energy 0.227731 Eh
Sum of electronic and zero-point Energies -1433.148728 Eh
Sum of electronic and thermal Energies -1433.129341 Eh
Sum of electronic and thermal Enthalpies -1433.128397 Eh
Sum of electronic and thermal Free Energies -1433.197018 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9315 -5.7852 2.8288 6.5068

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4452 -158.3776 -133.8459 3.2207 4.8391 8.0570

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