GENERAL INFO

Title: 000045349
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 Cl 1 N 1 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: -1096.44960335 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2308 1.9988 -1.1219 2.3038

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4402 -111.7284 -104.5701 -15.2748 2.5115 5.0711

JOB |

Energies

Energy Value Units
SCF Done: -1096.44957155 Eh
Zero-point correction 0.303797 Eh
Thermal correction to Energy 0.322144 Eh
Thermal correction to Enthalpy 0.323089 Eh
Thermal correction to Gibbs Free Energy 0.252779 Eh
Sum of electronic and zero-point Energies -1096.145775 Eh
Sum of electronic and thermal Energies -1096.127427 Eh
Sum of electronic and thermal Enthalpies -1096.126483 Eh
Sum of electronic and thermal Free Energies -1096.196792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4012 -2.0579 0.9538 2.3034

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2226 -109.7495 -103.7177 15.1510 -1.2227 3.6132

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