GENERAL INFO

Title: 000045850
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31617
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: -1173.75641423 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8175 -1.4216 0.4489 3.1876

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0198 -115.6768 -116.1464 9.5614 1.8087 1.5033

JOB |

Energies

Energy Value Units
SCF Done: -1173.75642295 Eh
Zero-point correction 0.338654 Eh
Thermal correction to Energy 0.357975 Eh
Thermal correction to Enthalpy 0.358919 Eh
Thermal correction to Gibbs Free Energy 0.290162 Eh
Sum of electronic and zero-point Energies -1173.417768 Eh
Sum of electronic and thermal Energies -1173.398448 Eh
Sum of electronic and thermal Enthalpies -1173.397504 Eh
Sum of electronic and thermal Free Energies -1173.466261 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8823 -1.3291 0.2947 3.1876

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6987 -115.0283 -116.3685 9.8307 0.7735 1.1259

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