GENERAL INFO

Title: 000149416
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84128
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 12 Cl 1 N 3 O 2
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: -1161.98696515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0957 1.3911 1.8311 4.6971

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.0481 -103.9684 -99.7254 0.5048 -4.1701 3.5882

JOB |

Energies

Energy Value Units
SCF Done: -1161.98698041 Eh
Zero-point correction 0.212422 Eh
Thermal correction to Energy 0.228063 Eh
Thermal correction to Enthalpy 0.229007 Eh
Thermal correction to Gibbs Free Energy 0.167276 Eh
Sum of electronic and zero-point Energies -1161.774558 Eh
Sum of electronic and thermal Energies -1161.758918 Eh
Sum of electronic and thermal Enthalpies -1161.757973 Eh
Sum of electronic and thermal Free Energies -1161.819704 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2052 1.3489 1.6008 4.6974

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.7035 -102.8311 -100.6311 1.2283 -2.9691 4.3878

Report data Creative Commons License
This HTML file Creative Commons License