GENERAL INFO

Title: 000121549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92467
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 Cl 1 N 2 O 3
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: -1299.71578311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6496 -1.0322 1.9795 2.3250

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.0136 -111.2096 -122.2167 -7.3110 5.7439 -0.5702

JOB |

Energies

Energy Value Units
SCF Done: -1299.71577680 Eh
Zero-point correction 0.284455 Eh
Thermal correction to Energy 0.304547 Eh
Thermal correction to Enthalpy 0.305491 Eh
Thermal correction to Gibbs Free Energy 0.232274 Eh
Sum of electronic and zero-point Energies -1299.431321 Eh
Sum of electronic and thermal Energies -1299.411230 Eh
Sum of electronic and thermal Enthalpies -1299.410286 Eh
Sum of electronic and thermal Free Energies -1299.483503 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7585 1.1564 -1.8689 2.3250

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3043 -109.7349 -122.3082 4.7455 -5.1267 0.1829

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