GENERAL INFO

Title: 000051076
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32546
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 18 Cl 1 N 1 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: -1170.41545534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5829 6.6283 2.0799 6.9713

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7419 -119.2828 -97.6006 8.6059 3.5426 -4.9714

JOB |

Energies

Energy Value Units
SCF Done: -1170.41547111 Eh
Zero-point correction 0.285309 Eh
Thermal correction to Energy 0.304035 Eh
Thermal correction to Enthalpy 0.304979 Eh
Thermal correction to Gibbs Free Energy 0.235003 Eh
Sum of electronic and zero-point Energies -1170.130162 Eh
Sum of electronic and thermal Energies -1170.111436 Eh
Sum of electronic and thermal Enthalpies -1170.110492 Eh
Sum of electronic and thermal Free Energies -1170.180468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1610 6.3388 -2.6602 6.9718

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6473 -115.7004 -97.7628 -7.1820 3.2767 5.3967

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