GENERAL INFO

Title: 000152315
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 14 Cl 1 N 1 O 1
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: -1130.92323829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3074 0.2156 -1.2647 2.6400

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4668 -96.7107 -106.4674 9.3485 -2.9362 -7.3647

JOB |

Energies

Energy Value Units
SCF Done: -1130.92325180 Eh
Zero-point correction 0.243974 Eh
Thermal correction to Energy 0.260347 Eh
Thermal correction to Enthalpy 0.261291 Eh
Thermal correction to Gibbs Free Energy 0.197519 Eh
Sum of electronic and zero-point Energies -1130.679278 Eh
Sum of electronic and thermal Energies -1130.662905 Eh
Sum of electronic and thermal Enthalpies -1130.661961 Eh
Sum of electronic and thermal Free Energies -1130.725733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3852 0.2842 -1.0957 2.6401

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8217 -88.6173 -109.1659 6.3197 -0.6150 5.1521

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