GENERAL INFO

Title: 000286130
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178743
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H19ClO
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: -1041.17634207 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3119 0.9861 0.1111 4.4247

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4625 -96.1908 -97.3055 -2.7613 0.4051 -2.8060

JOB |

Energies

Energy Value Units
SCF Done: -1041.17631783 Eh
Zero-point correction 0.296047 Eh
Thermal correction to Energy 0.308871 Eh
Thermal correction to Enthalpy 0.309815 Eh
Thermal correction to Gibbs Free Energy 0.257681 Eh
Sum of electronic and zero-point Energies -1040.880271 Eh
Sum of electronic and thermal Energies -1040.867447 Eh
Sum of electronic and thermal Enthalpies -1040.866503 Eh
Sum of electronic and thermal Free Energies -1040.918637 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3971 0.1117 0.4823 4.4249

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6919 -96.8331 -96.4661 -0.7152 1.9713 3.0147

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