GENERAL INFO

Title: 000059403
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37735
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: -1281.89504470 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8590 -1.3672 -0.4720 1.6822

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8385 -125.3068 -126.2007 -12.0145 -2.9504 4.4740

JOB |

Energies

Energy Value Units
SCF Done: -1281.89499919 Eh
Zero-point correction 0.327618 Eh
Thermal correction to Energy 0.346223 Eh
Thermal correction to Enthalpy 0.347167 Eh
Thermal correction to Gibbs Free Energy 0.276384 Eh
Sum of electronic and zero-point Energies -1281.567381 Eh
Sum of electronic and thermal Energies -1281.548776 Eh
Sum of electronic and thermal Enthalpies -1281.547832 Eh
Sum of electronic and thermal Free Energies -1281.618615 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6444 -1.4634 -0.5237 1.6826

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6649 -121.5218 -125.8348 -11.4602 -2.5667 5.1445

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