GENERAL INFO

Title: 000234045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138292
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19ClN2O2
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: -1263.74321235 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5426 -1.0282 -0.1243 4.6592

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8980 -113.7608 -123.0446 13.0497 1.4304 -0.2844

JOB |

Energies

Energy Value Units
SCF Done: -1263.74320983 Eh
Zero-point correction 0.309861 Eh
Thermal correction to Energy 0.329168 Eh
Thermal correction to Enthalpy 0.330112 Eh
Thermal correction to Gibbs Free Energy 0.258505 Eh
Sum of electronic and zero-point Energies -1263.433348 Eh
Sum of electronic and thermal Energies -1263.414042 Eh
Sum of electronic and thermal Enthalpies -1263.413098 Eh
Sum of electronic and thermal Free Energies -1263.484705 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5411 -1.0307 0.1548 4.6592

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6566 -113.7578 -123.0203 -13.2706 1.4501 0.1765

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