GENERAL INFO

Title: 000035383
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 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: -1475.13243903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2073 -5.4496 -0.5480 5.6085

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2271 -150.0531 -138.7303 -3.5064 0.5375 1.0598

JOB |

Energies

Energy Value Units
SCF Done: -1475.13248753 Eh
Zero-point correction 0.346337 Eh
Thermal correction to Energy 0.370126 Eh
Thermal correction to Enthalpy 0.371070 Eh
Thermal correction to Gibbs Free Energy 0.290400 Eh
Sum of electronic and zero-point Energies -1474.786150 Eh
Sum of electronic and thermal Energies -1474.762361 Eh
Sum of electronic and thermal Enthalpies -1474.761417 Eh
Sum of electronic and thermal Free Energies -1474.842088 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2029 4.9821 1.3344 5.6084

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.9361 -147.1175 -140.7308 -0.9518 -1.9932 -4.1188

Report data Creative Commons License
This HTML file Creative Commons License