GENERAL INFO

Title: 000093528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1438.23307152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5606 1.4142 -1.4734 3.2753

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1888 -148.2387 -140.7084 -2.0625 9.6299 -0.0168

JOB |

Energies

Energy Value Units
SCF Done: -1438.23299959 Eh
Zero-point correction 0.362022 Eh
Thermal correction to Energy 0.385100 Eh
Thermal correction to Enthalpy 0.386045 Eh
Thermal correction to Gibbs Free Energy 0.306186 Eh
Sum of electronic and zero-point Energies -1437.870978 Eh
Sum of electronic and thermal Energies -1437.847899 Eh
Sum of electronic and thermal Enthalpies -1437.846955 Eh
Sum of electronic and thermal Free Energies -1437.926813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4784 1.5332 -1.4944 3.2751

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.1002 -148.0214 -142.0408 -3.3999 8.5983 0.2283

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