GENERAL INFO

Title: 000030407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20831
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 Cl 1 N 1 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: -1282.22181733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3195 -1.4545 0.5090 2.7847

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4617 -129.6937 -126.8601 2.5829 -2.6848 -6.2797

JOB |

Energies

Energy Value Units
SCF Done: -1282.22183681 Eh
Zero-point correction 0.262300 Eh
Thermal correction to Energy 0.279037 Eh
Thermal correction to Enthalpy 0.279981 Eh
Thermal correction to Gibbs Free Energy 0.216482 Eh
Sum of electronic and zero-point Energies -1281.959537 Eh
Sum of electronic and thermal Energies -1281.942800 Eh
Sum of electronic and thermal Enthalpies -1281.941855 Eh
Sum of electronic and thermal Free Energies -1282.005355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1211 1.7496 0.4407 2.7846

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1098 -129.2198 -127.4142 5.5457 1.6053 6.3998

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