GENERAL INFO

Title: 000091949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58737
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 12 Cl 1 N 1 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: -1165.80211766 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8600 2.3209 0.0466 5.3860

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4747 -98.7824 -100.7342 8.4333 0.1539 -0.1821

JOB |

Energies

Energy Value Units
SCF Done: -1165.80213950 Eh
Zero-point correction 0.213926 Eh
Thermal correction to Energy 0.228408 Eh
Thermal correction to Enthalpy 0.229352 Eh
Thermal correction to Gibbs Free Energy 0.171377 Eh
Sum of electronic and zero-point Energies -1165.588214 Eh
Sum of electronic and thermal Energies -1165.573731 Eh
Sum of electronic and thermal Enthalpies -1165.572787 Eh
Sum of electronic and thermal Free Energies -1165.630762 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6648 2.6928 -0.0191 5.3862

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7412 -101.5466 -100.7273 10.9215 -0.1252 -0.1513

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