GENERAL INFO

Title: 000236762
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136143
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H11ClN2O3
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: -1181.85888598 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9445 1.2219 -0.0039 2.2966

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8892 -113.5094 -100.2814 -8.8690 0.0191 0.0353

JOB |

Energies

Energy Value Units
SCF Done: -1181.85886498 Eh
Zero-point correction 0.199688 Eh
Thermal correction to Energy 0.215389 Eh
Thermal correction to Enthalpy 0.216333 Eh
Thermal correction to Gibbs Free Energy 0.154179 Eh
Sum of electronic and zero-point Energies -1181.659177 Eh
Sum of electronic and thermal Energies -1181.643476 Eh
Sum of electronic and thermal Enthalpies -1181.642532 Eh
Sum of electronic and thermal Free Energies -1181.704686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8587 -1.3496 0.0017 2.2970

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.9590 -114.8124 -100.2812 7.6411 0.0035 0.0073

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