GENERAL INFO

Title: 000237397
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H18ClNO
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: -1057.20586307 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7531 0.6308 -2.6244 5.4660

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1254 -92.9756 -101.8941 -1.2640 -3.3538 -4.6212

JOB |

Energies

Energy Value Units
SCF Done: -1057.20585790 Eh
Zero-point correction 0.276061 Eh
Thermal correction to Energy 0.292330 Eh
Thermal correction to Enthalpy 0.293274 Eh
Thermal correction to Gibbs Free Energy 0.230351 Eh
Sum of electronic and zero-point Energies -1056.929797 Eh
Sum of electronic and thermal Energies -1056.913528 Eh
Sum of electronic and thermal Enthalpies -1056.912584 Eh
Sum of electronic and thermal Free Energies -1056.975507 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7645 -0.7354 -2.5764 5.4662

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.3673 -91.7453 -103.1342 0.1427 3.9516 3.1776

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