GENERAL INFO

Title: 000157270
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/95100
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 Cl 1 N 3 O 1
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: -1281.93841430 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1294 -2.1467 -1.4376 2.8196

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.7839 -127.2539 -129.2104 3.1372 -6.5241 11.6349

JOB |

Energies

Energy Value Units
SCF Done: -1281.93841127 Eh
Zero-point correction 0.326477 Eh
Thermal correction to Energy 0.346463 Eh
Thermal correction to Enthalpy 0.347407 Eh
Thermal correction to Gibbs Free Energy 0.274431 Eh
Sum of electronic and zero-point Energies -1281.611934 Eh
Sum of electronic and thermal Energies -1281.591949 Eh
Sum of electronic and thermal Enthalpies -1281.591004 Eh
Sum of electronic and thermal Free Energies -1281.663980 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2146 -2.1385 -1.3781 2.8191

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2644 -125.9764 -129.8430 1.6656 -7.0361 10.7316

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