GENERAL INFO

Title: 000056288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36574
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 Cl 1 N 2 O 3
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: -1259.25241199 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1328 -1.1668 -1.3453 2.1105

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9312 -100.0009 -116.6500 -9.5733 -3.7701 -4.8001

JOB |

Energies

Energy Value Units
SCF Done: -1259.25236872 Eh
Zero-point correction 0.234784 Eh
Thermal correction to Energy 0.252289 Eh
Thermal correction to Enthalpy 0.253233 Eh
Thermal correction to Gibbs Free Energy 0.187577 Eh
Sum of electronic and zero-point Energies -1259.017584 Eh
Sum of electronic and thermal Energies -1259.000080 Eh
Sum of electronic and thermal Enthalpies -1258.999136 Eh
Sum of electronic and thermal Free Energies -1259.064791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1786 -1.0063 1.4318 2.1099

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1747 -98.3026 -117.2256 7.9030 -4.2702 3.0978

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