GENERAL INFO

Title: 000210155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 22 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: -1173.81272763 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8919 -1.8642 -5.2656 6.2901

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.6061 -117.8442 -120.9160 -2.8216 -7.5800 -0.3917

JOB |

Energies

Energy Value Units
SCF Done: -1173.81271761 Eh
Zero-point correction 0.337347 Eh
Thermal correction to Energy 0.357742 Eh
Thermal correction to Enthalpy 0.358686 Eh
Thermal correction to Gibbs Free Energy 0.285985 Eh
Sum of electronic and zero-point Energies -1173.475371 Eh
Sum of electronic and thermal Energies -1173.454975 Eh
Sum of electronic and thermal Enthalpies -1173.454031 Eh
Sum of electronic and thermal Free Energies -1173.526733 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6029 -0.2295 5.1502 6.2895

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8127 -117.9459 -117.2058 -0.3561 7.5341 -0.1712

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