GENERAL INFO

Title: 000058082
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 Cl 1 N 2 O 2
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: -1224.52063552 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0326 0.6940 0.7936 1.4757

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.1112 -114.9545 -116.7370 -5.0764 -2.7611 -1.2109

JOB |

Energies

Energy Value Units
SCF Done: -1224.52061897 Eh
Zero-point correction 0.282918 Eh
Thermal correction to Energy 0.300787 Eh
Thermal correction to Enthalpy 0.301731 Eh
Thermal correction to Gibbs Free Energy 0.232068 Eh
Sum of electronic and zero-point Energies -1224.237701 Eh
Sum of electronic and thermal Energies -1224.219832 Eh
Sum of electronic and thermal Enthalpies -1224.218888 Eh
Sum of electronic and thermal Free Energies -1224.288551 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0114 0.7280 0.7903 1.4756

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4241 -114.7876 -116.7925 -5.8430 -2.6765 -1.2776

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