GENERAL INFO

Title: 000041929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 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: -1316.93007761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4956 3.3832 -1.1555 3.6093

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9094 -128.4388 -124.2412 0.2116 -8.6585 -0.5323

JOB |

Energies

Energy Value Units
SCF Done: -1316.93010746 Eh
Zero-point correction 0.214881 Eh
Thermal correction to Energy 0.231505 Eh
Thermal correction to Enthalpy 0.232449 Eh
Thermal correction to Gibbs Free Energy 0.169913 Eh
Sum of electronic and zero-point Energies -1316.715227 Eh
Sum of electronic and thermal Energies -1316.698602 Eh
Sum of electronic and thermal Enthalpies -1316.697658 Eh
Sum of electronic and thermal Free Energies -1316.760195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5741 -3.3247 -1.2820 3.6093

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6957 -127.3048 -124.1817 -0.3485 8.4007 0.8203

Report data Creative Commons License
This HTML file Creative Commons License