GENERAL INFO

Title: 000033086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22057
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -1203.39912372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3423 1.0480 1.3407 7.5369

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8016 -117.0593 -119.3719 -0.3986 0.9339 0.1362

JOB |

Energies

Energy Value Units
SCF Done: -1203.39916152 Eh
Zero-point correction 0.270977 Eh
Thermal correction to Energy 0.288115 Eh
Thermal correction to Enthalpy 0.289059 Eh
Thermal correction to Gibbs Free Energy 0.223286 Eh
Sum of electronic and zero-point Energies -1203.128185 Eh
Sum of electronic and thermal Energies -1203.111046 Eh
Sum of electronic and thermal Enthalpies -1203.110102 Eh
Sum of electronic and thermal Free Energies -1203.175876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.0337 -2.6847 0.3507 7.5368

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.0079 -119.1443 -116.8641 2.9673 -3.3070 0.1019

Report data Creative Commons License
This HTML file Creative Commons License