GENERAL INFO

Title: 000030879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 Cl 1 N 1 O 2
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: -1286.98356593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9541 1.0317 -1.8515 3.6358

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.1981 -125.9566 -126.8355 -1.5852 2.8521 -0.9650

JOB |

Energies

Energy Value Units
SCF Done: -1286.98345202 Eh
Zero-point correction 0.349944 Eh
Thermal correction to Energy 0.369216 Eh
Thermal correction to Enthalpy 0.370161 Eh
Thermal correction to Gibbs Free Energy 0.299453 Eh
Sum of electronic and zero-point Energies -1286.633508 Eh
Sum of electronic and thermal Energies -1286.614236 Eh
Sum of electronic and thermal Enthalpies -1286.613291 Eh
Sum of electronic and thermal Free Energies -1286.683999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9632 -1.3892 1.5826 3.6352

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6984 -127.4587 -125.5199 -2.4314 2.7577 -0.3937

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