GENERAL INFO

Title: 000008939
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/8402
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1439.18542244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0757 0.7099 3.3808 4.0301

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1466 -138.7605 -147.7600 -2.4042 19.3910 2.8632

JOB |

Energies

Energy Value Units
SCF Done: -1439.18545060 Eh
Zero-point correction 0.372657 Eh
Thermal correction to Energy 0.394872 Eh
Thermal correction to Enthalpy 0.395816 Eh
Thermal correction to Gibbs Free Energy 0.318042 Eh
Sum of electronic and zero-point Energies -1438.812793 Eh
Sum of electronic and thermal Energies -1438.790578 Eh
Sum of electronic and thermal Enthalpies -1438.789634 Eh
Sum of electronic and thermal Free Energies -1438.867409 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3389 -0.2906 -3.2690 4.0301

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.0505 -139.8346 -144.5088 6.1212 -15.5956 4.2514

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