GENERAL INFO

Title: 000295298
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H13ClN2O3
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: -1373.42769469 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8403 1.7013 1.7941 5.4352

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6981 -127.7130 -127.5191 -13.0348 -18.1420 6.3282

JOB |

Energies

Energy Value Units
SCF Done: -1373.42771278 Eh
Zero-point correction 0.253351 Eh
Thermal correction to Energy 0.272171 Eh
Thermal correction to Enthalpy 0.273115 Eh
Thermal correction to Gibbs Free Energy 0.203257 Eh
Sum of electronic and zero-point Energies -1373.174362 Eh
Sum of electronic and thermal Energies -1373.155542 Eh
Sum of electronic and thermal Enthalpies -1373.154598 Eh
Sum of electronic and thermal Free Energies -1373.224456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2562 3.3001 0.7306 5.4350

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4441 -113.3911 -133.5641 22.8642 0.7940 3.6664

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