GENERAL INFO

Title: 000257299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158339
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15ClN2O3
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: -1184.37303027 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9312 1.8782 -2.4936 3.6709

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2571 -105.3417 -107.6572 4.5004 -1.8266 -3.3473

JOB |

Energies

Energy Value Units
SCF Done: -1184.37302741 Eh
Zero-point correction 0.245701 Eh
Thermal correction to Energy 0.262604 Eh
Thermal correction to Enthalpy 0.263548 Eh
Thermal correction to Gibbs Free Energy 0.201666 Eh
Sum of electronic and zero-point Energies -1184.127326 Eh
Sum of electronic and thermal Energies -1184.110424 Eh
Sum of electronic and thermal Enthalpies -1184.109480 Eh
Sum of electronic and thermal Free Energies -1184.171362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6667 3.0906 1.0708 3.6710

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.2038 -103.6038 -109.6079 -4.1999 -1.2809 2.1401

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