GENERAL INFO

Title: 000057519
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 20 Cl 1 N 3 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: -1357.10104201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4542 -1.1386 -1.8082 2.1846

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1019 -132.2365 -136.8395 2.9565 1.8352 -6.8848

JOB |

Energies

Energy Value Units
SCF Done: -1357.10092374 Eh
Zero-point correction 0.334980 Eh
Thermal correction to Energy 0.354000 Eh
Thermal correction to Enthalpy 0.354945 Eh
Thermal correction to Gibbs Free Energy 0.287539 Eh
Sum of electronic and zero-point Energies -1356.765944 Eh
Sum of electronic and thermal Energies -1356.746923 Eh
Sum of electronic and thermal Enthalpies -1356.745979 Eh
Sum of electronic and thermal Free Energies -1356.813385 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3617 -1.0346 -1.8894 2.1843

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.7462 -131.7947 -138.0163 -0.3904 1.1615 -6.9727

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