GENERAL INFO

Title: 000005733
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2550
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 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: -1319.31157303 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1665 0.1045 -1.2744 4.3583

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.9677 -123.4247 -122.8289 -6.8502 1.5829 -2.0414

JOB |

Energies

Energy Value Units
SCF Done: -1319.31156752 Eh
Zero-point correction 0.256323 Eh
Thermal correction to Energy 0.275819 Eh
Thermal correction to Enthalpy 0.276763 Eh
Thermal correction to Gibbs Free Energy 0.205865 Eh
Sum of electronic and zero-point Energies -1319.055244 Eh
Sum of electronic and thermal Energies -1319.035749 Eh
Sum of electronic and thermal Enthalpies -1319.034805 Eh
Sum of electronic and thermal Free Energies -1319.105702 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9176 -1.7479 0.7697 4.3584

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.0527 -123.7440 -123.3055 2.0807 5.8833 -1.1862

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