GENERAL INFO

Title: 000118464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93071
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1437.05868842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.0084 0.5814 0.5774 5.0749

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3929 -138.6898 -144.4659 -8.2212 -3.5412 6.0431

JOB |

Energies

Energy Value Units
SCF Done: -1437.05866511 Eh
Zero-point correction 0.339378 Eh
Thermal correction to Energy 0.362552 Eh
Thermal correction to Enthalpy 0.363496 Eh
Thermal correction to Gibbs Free Energy 0.284947 Eh
Sum of electronic and zero-point Energies -1436.719287 Eh
Sum of electronic and thermal Energies -1436.696113 Eh
Sum of electronic and thermal Enthalpies -1436.695169 Eh
Sum of electronic and thermal Free Energies -1436.773718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8992 1.2561 -0.4275 5.0757

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2111 -136.3393 -147.9463 7.5076 2.9528 1.4185

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