GENERAL INFO

Title: 000246959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151304
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H26ClNO
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: -1442.56811037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0557 1.6281 -1.9015 3.2392

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.5659 -156.3499 -153.0110 2.5299 -5.3792 3.3057

JOB |

Energies

Energy Value Units
SCF Done: -1442.56802492 Eh
Zero-point correction 0.425293 Eh
Thermal correction to Energy 0.448568 Eh
Thermal correction to Enthalpy 0.449513 Eh
Thermal correction to Gibbs Free Energy 0.369730 Eh
Sum of electronic and zero-point Energies -1442.142732 Eh
Sum of electronic and thermal Energies -1442.119457 Eh
Sum of electronic and thermal Enthalpies -1442.118512 Eh
Sum of electronic and thermal Free Energies -1442.198295 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0676 1.3046 -2.1254 3.2394

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0972 -154.7593 -154.6289 2.4098 -5.4158 3.4557

Report data Creative Commons License
This HTML file Creative Commons License