GENERAL INFO

Title: 000183854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113064
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 Cl 1 N 2 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: -1261.40466872 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8377 1.0380 -0.6352 5.9632

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7203 -113.8963 -122.8555 2.7610 7.2400 -2.4926

JOB |

Energies

Energy Value Units
SCF Done: -1261.40467411 Eh
Zero-point correction 0.264634 Eh
Thermal correction to Energy 0.282777 Eh
Thermal correction to Enthalpy 0.283721 Eh
Thermal correction to Gibbs Free Energy 0.215384 Eh
Sum of electronic and zero-point Energies -1261.140041 Eh
Sum of electronic and thermal Energies -1261.121897 Eh
Sum of electronic and thermal Enthalpies -1261.120953 Eh
Sum of electronic and thermal Free Energies -1261.189290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9045 0.4145 0.7269 5.9635

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5682 -114.6998 -122.8801 -6.0285 6.9823 3.6606

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