GENERAL INFO

Title: 000115871
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89907
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: -1281.87017245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0488 2.2674 2.2676 3.2071

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3846 -121.2001 -123.3025 8.8331 13.8570 7.6512

JOB |

Energies

Energy Value Units
SCF Done: -1281.87021786 Eh
Zero-point correction 0.323993 Eh
Thermal correction to Energy 0.344895 Eh
Thermal correction to Enthalpy 0.345839 Eh
Thermal correction to Gibbs Free Energy 0.272008 Eh
Sum of electronic and zero-point Energies -1281.546225 Eh
Sum of electronic and thermal Energies -1281.525323 Eh
Sum of electronic and thermal Enthalpies -1281.524379 Eh
Sum of electronic and thermal Free Energies -1281.598210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1168 2.8266 1.5115 3.2075

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.9563 -116.0414 -127.2574 11.8687 10.3598 6.2611

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