GENERAL INFO

Title: 000121067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92688
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 Cl 1 N 2 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: -1188.62177040 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9786 1.9804 3.8426 4.4323

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.3641 -113.1280 -122.1485 -8.6798 3.1582 6.8940

JOB |

Energies

Energy Value Units
SCF Done: -1188.62173885 Eh
Zero-point correction 0.307228 Eh
Thermal correction to Energy 0.324635 Eh
Thermal correction to Enthalpy 0.325580 Eh
Thermal correction to Gibbs Free Energy 0.258079 Eh
Sum of electronic and zero-point Energies -1188.314511 Eh
Sum of electronic and thermal Energies -1188.297104 Eh
Sum of electronic and thermal Enthalpies -1188.296159 Eh
Sum of electronic and thermal Free Energies -1188.363660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2149 -1.4197 -4.0190 4.4321

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.8353 -113.9067 -120.7541 10.5584 -4.1103 7.6961

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