GENERAL INFO

Title: 000179747
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109915
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 Cl 1 N 1 O 2
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: -1244.13536095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2976 -2.1515 1.2595 2.8105

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.7465 -117.6617 -114.4670 -2.3961 9.3318 -3.7422

JOB |

Energies

Energy Value Units
SCF Done: -1244.13531931 Eh
Zero-point correction 0.252201 Eh
Thermal correction to Energy 0.269727 Eh
Thermal correction to Enthalpy 0.270671 Eh
Thermal correction to Gibbs Free Energy 0.205749 Eh
Sum of electronic and zero-point Energies -1243.883118 Eh
Sum of electronic and thermal Energies -1243.865593 Eh
Sum of electronic and thermal Enthalpies -1243.864649 Eh
Sum of electronic and thermal Free Energies -1243.929570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1658 1.9395 -1.6688 2.8117

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7121 -118.4813 -112.0177 1.3906 -8.3706 -3.1522

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