GENERAL INFO

Title: 000274244
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H18ClNO3
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: -1245.52123463 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7694 -0.8114 -4.9639 5.7418

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.4669 -112.7350 -121.1513 -6.7595 2.8049 -4.5104

JOB |

Energies

Energy Value Units
SCF Done: -1245.52118932 Eh
Zero-point correction 0.288207 Eh
Thermal correction to Energy 0.306928 Eh
Thermal correction to Enthalpy 0.307872 Eh
Thermal correction to Gibbs Free Energy 0.240619 Eh
Sum of electronic and zero-point Energies -1245.232983 Eh
Sum of electronic and thermal Energies -1245.214262 Eh
Sum of electronic and thermal Enthalpies -1245.213318 Eh
Sum of electronic and thermal Free Energies -1245.280570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9593 5.3184 1.9384 5.7413

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.2630 -117.2789 -111.0415 2.9574 -6.6611 -1.9836

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