GENERAL INFO

Title: 000184240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 18 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: -1280.73745382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1258 -2.2622 0.3090 2.5457

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.0644 -127.3710 -133.4887 -10.3694 5.8897 -1.2232

JOB |

Energies

Energy Value Units
SCF Done: -1280.73746105 Eh
Zero-point correction 0.302462 Eh
Thermal correction to Energy 0.322146 Eh
Thermal correction to Enthalpy 0.323090 Eh
Thermal correction to Gibbs Free Energy 0.252333 Eh
Sum of electronic and zero-point Energies -1280.434999 Eh
Sum of electronic and thermal Energies -1280.415315 Eh
Sum of electronic and thermal Enthalpies -1280.414371 Eh
Sum of electronic and thermal Free Energies -1280.485129 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0942 -2.2748 -0.3306 2.5458

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8151 -128.4631 -133.5953 10.4159 6.1636 0.7420

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