GENERAL INFO

Title: 000037907
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 Cl 1 N 2 O 2
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: -1300.58392403 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7115 -3.6276 -1.4496 3.9708

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.8227 -121.8955 -124.3503 -11.7932 4.2680 9.7522

JOB |

Energies

Energy Value Units
SCF Done: -1300.58395331 Eh
Zero-point correction 0.289166 Eh
Thermal correction to Energy 0.308152 Eh
Thermal correction to Enthalpy 0.309096 Eh
Thermal correction to Gibbs Free Energy 0.240686 Eh
Sum of electronic and zero-point Energies -1300.294788 Eh
Sum of electronic and thermal Energies -1300.275802 Eh
Sum of electronic and thermal Enthalpies -1300.274858 Eh
Sum of electronic and thermal Free Energies -1300.343268 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0912 3.5632 -1.3725 3.9713

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7900 -125.2919 -125.9536 -15.1609 -4.5532 -11.1430

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