GENERAL INFO

Title: 000031660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20040
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 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: -1245.52548058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4037 -2.8327 5.1936 6.3856

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2717 -117.1330 -113.1798 -0.2644 11.8909 -0.6072

JOB |

Energies

Energy Value Units
SCF Done: -1245.52545940 Eh
Zero-point correction 0.288936 Eh
Thermal correction to Energy 0.308824 Eh
Thermal correction to Enthalpy 0.309768 Eh
Thermal correction to Gibbs Free Energy 0.237347 Eh
Sum of electronic and zero-point Energies -1245.236524 Eh
Sum of electronic and thermal Energies -1245.216635 Eh
Sum of electronic and thermal Enthalpies -1245.215691 Eh
Sum of electronic and thermal Free Energies -1245.288112 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5834 -5.6547 -1.4584 6.3856

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.2011 -111.4782 -116.1955 8.4563 7.1022 2.9287

Report data Creative Commons License
This HTML file Creative Commons License