GENERAL INFO

Title: 000058536
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 17 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: -1149.35660355 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5725 -2.2182 1.1529 2.9534

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.2897 -100.9101 -111.1672 -9.5125 4.9510 2.3990

JOB |

Energies

Energy Value Units
SCF Done: -1149.35662718 Eh
Zero-point correction 0.275639 Eh
Thermal correction to Energy 0.293704 Eh
Thermal correction to Enthalpy 0.294648 Eh
Thermal correction to Gibbs Free Energy 0.228105 Eh
Sum of electronic and zero-point Energies -1149.080989 Eh
Sum of electronic and thermal Energies -1149.062924 Eh
Sum of electronic and thermal Enthalpies -1149.061979 Eh
Sum of electronic and thermal Free Energies -1149.128523 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5142 2.2054 1.2516 2.9535

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8764 -100.3518 -111.5467 -9.5909 -5.6914 -1.9775

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