GENERAL INFO

Title: 000089326
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58152
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 18 Cl 1 N 1 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: -1133.31179146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3089 1.0891 -1.0322 4.5627

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9922 -105.1500 -110.2067 -6.9859 1.3584 0.3056

JOB |

Energies

Energy Value Units
SCF Done: -1133.31182127 Eh
Zero-point correction 0.291519 Eh
Thermal correction to Energy 0.306770 Eh
Thermal correction to Enthalpy 0.307714 Eh
Thermal correction to Gibbs Free Energy 0.248474 Eh
Sum of electronic and zero-point Energies -1133.020303 Eh
Sum of electronic and thermal Energies -1133.005051 Eh
Sum of electronic and thermal Enthalpies -1133.004107 Eh
Sum of electronic and thermal Free Energies -1133.063347 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3229 -1.2562 0.7418 4.5625

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8710 -104.7131 -110.4776 6.4745 -2.1856 0.6451

Report data Creative Commons License
This HTML file Creative Commons License