GENERAL INFO

Title: 000063598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41519
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1300.43207434 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5256 -2.4960 -0.6026 2.6209

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6690 -132.6955 -126.5402 -9.1419 -6.0260 3.1266

JOB |

Energies

Energy Value Units
SCF Done: -1300.43208097 Eh
Zero-point correction 0.277402 Eh
Thermal correction to Energy 0.295264 Eh
Thermal correction to Enthalpy 0.296208 Eh
Thermal correction to Gibbs Free Energy 0.230938 Eh
Sum of electronic and zero-point Energies -1300.154679 Eh
Sum of electronic and thermal Energies -1300.136817 Eh
Sum of electronic and thermal Enthalpies -1300.135873 Eh
Sum of electronic and thermal Free Energies -1300.201143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7149 2.5199 0.1021 2.6214

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.1255 -129.5951 -127.4289 9.9203 4.3165 5.1032

Report data Creative Commons License
This HTML file Creative Commons License