GENERAL INFO

Title: 000063534
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/41559
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -1165.39641199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2330 2.5754 -0.8383 6.7960

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6372 -108.3588 -110.0826 -12.6180 -0.3817 1.9620

JOB |

Energies

Energy Value Units
SCF Done: -1165.39639270 Eh
Zero-point correction 0.266296 Eh
Thermal correction to Energy 0.283084 Eh
Thermal correction to Enthalpy 0.284028 Eh
Thermal correction to Gibbs Free Energy 0.220336 Eh
Sum of electronic and zero-point Energies -1165.130096 Eh
Sum of electronic and thermal Energies -1165.113309 Eh
Sum of electronic and thermal Enthalpies -1165.112365 Eh
Sum of electronic and thermal Free Energies -1165.176056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3694 -2.2138 0.8475 6.7962

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4301 -108.6275 -110.1593 14.0772 0.3347 1.8023

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