GENERAL INFO

Title: 000294812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H18ClNO3
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: -1283.59680917 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0584 2.9689 0.8210 3.2571

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5699 -127.5219 -117.7252 6.5735 5.5131 -1.6796

JOB |

Energies

Energy Value Units
SCF Done: -1283.59677272 Eh
Zero-point correction 0.295531 Eh
Thermal correction to Energy 0.315466 Eh
Thermal correction to Enthalpy 0.316411 Eh
Thermal correction to Gibbs Free Energy 0.243815 Eh
Sum of electronic and zero-point Energies -1283.301241 Eh
Sum of electronic and thermal Energies -1283.281306 Eh
Sum of electronic and thermal Enthalpies -1283.280362 Eh
Sum of electronic and thermal Free Energies -1283.352958 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6810 -2.7874 0.1093 3.2569

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6160 -121.7964 -117.8699 11.3051 -2.2238 -1.5440

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