GENERAL INFO

Title: 000046634
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30992
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: -1245.53817918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4438 -2.1082 -0.8211 4.9866

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.7624 -113.1703 -115.5300 -11.1894 -5.3374 -2.2896

JOB |

Energies

Energy Value Units
SCF Done: -1245.53817953 Eh
Zero-point correction 0.287825 Eh
Thermal correction to Energy 0.308092 Eh
Thermal correction to Enthalpy 0.309036 Eh
Thermal correction to Gibbs Free Energy 0.234239 Eh
Sum of electronic and zero-point Energies -1245.250355 Eh
Sum of electronic and thermal Energies -1245.230088 Eh
Sum of electronic and thermal Enthalpies -1245.229144 Eh
Sum of electronic and thermal Free Energies -1245.303941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4320 -2.1752 0.7030 4.9868

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9822 -112.9918 -115.9658 11.3594 -5.0857 2.7520

Report data Creative Commons License
This HTML file Creative Commons License