GENERAL INFO

Title: 000032940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22137
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 Cl 1 N 3 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: -1278.34592847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8182 1.6590 1.4881 6.2304

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1228 -109.1846 -121.5480 -0.1279 -3.4713 0.8266

JOB |

Energies

Energy Value Units
SCF Done: -1278.34585537 Eh
Zero-point correction 0.260458 Eh
Thermal correction to Energy 0.277906 Eh
Thermal correction to Enthalpy 0.278850 Eh
Thermal correction to Gibbs Free Energy 0.213503 Eh
Sum of electronic and zero-point Energies -1278.085397 Eh
Sum of electronic and thermal Energies -1278.067950 Eh
Sum of electronic and thermal Enthalpies -1278.067006 Eh
Sum of electronic and thermal Free Energies -1278.132352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5889 2.3612 -1.4138 6.2297

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6587 -109.6601 -121.3080 -1.4592 -4.1278 -2.6309

Report data Creative Commons License
This HTML file Creative Commons License