GENERAL INFO

Title: 000044669
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28665
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 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: -1301.78472330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3519 -0.2753 -2.4800 2.8379

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5714 -112.4219 -127.8216 0.3567 -7.7384 -6.8172

JOB |

Energies

Energy Value Units
SCF Done: -1301.78470789 Eh
Zero-point correction 0.312248 Eh
Thermal correction to Energy 0.333249 Eh
Thermal correction to Enthalpy 0.334193 Eh
Thermal correction to Gibbs Free Energy 0.259237 Eh
Sum of electronic and zero-point Energies -1301.472460 Eh
Sum of electronic and thermal Energies -1301.451459 Eh
Sum of electronic and thermal Enthalpies -1301.450515 Eh
Sum of electronic and thermal Free Energies -1301.525471 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3081 0.0630 -2.5176 2.8378

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2606 -112.1295 -128.5361 -4.8339 -6.4679 -6.1552

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