GENERAL INFO

Title: 000100786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 Cl 1 N 2 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: -1186.14306455 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7718 3.1676 -0.9915 7.5415

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4084 -117.2298 -114.9699 -4.4192 -1.8024 0.4933

JOB |

Energies

Energy Value Units
SCF Done: -1186.14297859 Eh
Zero-point correction 0.259689 Eh
Thermal correction to Energy 0.277032 Eh
Thermal correction to Enthalpy 0.277976 Eh
Thermal correction to Gibbs Free Energy 0.211150 Eh
Sum of electronic and zero-point Energies -1185.883290 Eh
Sum of electronic and thermal Energies -1185.865946 Eh
Sum of electronic and thermal Enthalpies -1185.865002 Eh
Sum of electronic and thermal Free Energies -1185.931829 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5516 -3.7352 -0.0426 7.5416

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3513 -118.1480 -114.8684 -4.2965 2.6465 0.1996

Report data Creative Commons License
This HTML file Creative Commons License