GENERAL INFO

Title: 000047478
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31343
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: -1150.57738005 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7772 -0.8636 2.5618 2.8129

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2650 -109.6967 -113.2054 1.8889 4.2961 0.4168

JOB |

Energies

Energy Value Units
SCF Done: -1150.57741333 Eh
Zero-point correction 0.296559 Eh
Thermal correction to Energy 0.315301 Eh
Thermal correction to Enthalpy 0.316245 Eh
Thermal correction to Gibbs Free Energy 0.248425 Eh
Sum of electronic and zero-point Energies -1150.280854 Eh
Sum of electronic and thermal Energies -1150.262113 Eh
Sum of electronic and thermal Enthalpies -1150.261169 Eh
Sum of electronic and thermal Free Energies -1150.328989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6774 -0.5732 -2.6690 2.8127

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3974 -109.1303 -113.8539 -3.4789 3.5161 0.2012

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