GENERAL INFO

Title: 000053900
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35066
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: -1150.56455724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4255 -5.9657 -2.5626 6.6475

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7455 -109.5716 -112.0149 5.0033 1.9377 -1.7221

JOB |

Energies

Energy Value Units
SCF Done: -1150.56447204 Eh
Zero-point correction 0.296934 Eh
Thermal correction to Energy 0.314970 Eh
Thermal correction to Enthalpy 0.315914 Eh
Thermal correction to Gibbs Free Energy 0.248706 Eh
Sum of electronic and zero-point Energies -1150.267538 Eh
Sum of electronic and thermal Energies -1150.249502 Eh
Sum of electronic and thermal Enthalpies -1150.248558 Eh
Sum of electronic and thermal Free Energies -1150.315766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0846 6.2077 1.1432 6.6475

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5534 -107.4331 -111.0004 -5.2234 -1.0390 -1.3645

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