GENERAL INFO

Title: 000050419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 15 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: -1147.18748242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8715 2.2057 -0.8357 3.0110

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2402 -107.7543 -90.1439 -4.1968 -11.2778 3.1912

JOB |

Energies

Energy Value Units
SCF Done: -1147.18746628 Eh
Zero-point correction 0.247892 Eh
Thermal correction to Energy 0.264629 Eh
Thermal correction to Enthalpy 0.265573 Eh
Thermal correction to Gibbs Free Energy 0.197757 Eh
Sum of electronic and zero-point Energies -1146.939574 Eh
Sum of electronic and thermal Energies -1146.922838 Eh
Sum of electronic and thermal Enthalpies -1146.921894 Eh
Sum of electronic and thermal Free Energies -1146.989709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8194 -0.4041 -2.3646 3.0108

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.0498 -91.5209 -106.3643 -11.9558 0.4263 -5.9719

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