GENERAL INFO

Title: 000164059
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100719
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 Cl 1 N 2 O 1
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: -1150.60403067 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1595 1.7060 0.4046 1.7605

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.4491 -107.3009 -112.9865 -4.4689 3.4577 3.9666

JOB |

Energies

Energy Value Units
SCF Done: -1150.60402109 Eh
Zero-point correction 0.299061 Eh
Thermal correction to Energy 0.317455 Eh
Thermal correction to Enthalpy 0.318399 Eh
Thermal correction to Gibbs Free Energy 0.250538 Eh
Sum of electronic and zero-point Energies -1150.304961 Eh
Sum of electronic and thermal Energies -1150.286566 Eh
Sum of electronic and thermal Enthalpies -1150.285622 Eh
Sum of electronic and thermal Free Energies -1150.353483 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2439 1.6602 -0.5321 1.7604

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1606 -107.6684 -112.3373 5.7907 3.0859 -4.1800

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