GENERAL INFO

Title: 000038090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25117
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 22 Cl 1 N 1 O 3
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: -1362.14777311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3301 5.1604 1.3908 5.5076

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.8812 -149.2237 -127.0732 1.5051 1.1698 -2.2148

JOB |

Energies

Energy Value Units
SCF Done: -1362.14781497 Eh
Zero-point correction 0.350382 Eh
Thermal correction to Energy 0.374036 Eh
Thermal correction to Enthalpy 0.374980 Eh
Thermal correction to Gibbs Free Energy 0.292573 Eh
Sum of electronic and zero-point Energies -1361.797433 Eh
Sum of electronic and thermal Energies -1361.773779 Eh
Sum of electronic and thermal Enthalpies -1361.772835 Eh
Sum of electronic and thermal Free Energies -1361.855242 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4628 -5.1234 1.3966 5.5081

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6620 -147.1841 -127.0184 2.1983 0.0622 1.5519

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