GENERAL INFO

Title: 000050616
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32780
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 24 Cl 1 N 1
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: -1175.92122551 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1525 -1.0006 -1.3907 1.7200

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6317 -120.2295 -122.1915 1.8435 5.3696 1.5172

JOB |

Energies

Energy Value Units
SCF Done: -1175.92113874 Eh
Zero-point correction 0.371863 Eh
Thermal correction to Energy 0.390153 Eh
Thermal correction to Enthalpy 0.391097 Eh
Thermal correction to Gibbs Free Energy 0.324471 Eh
Sum of electronic and zero-point Energies -1175.549275 Eh
Sum of electronic and thermal Energies -1175.530986 Eh
Sum of electronic and thermal Enthalpies -1175.530042 Eh
Sum of electronic and thermal Free Energies -1175.596668 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3475 -1.0549 -1.3135 1.7201

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8011 -119.6760 -121.1563 2.0436 5.2345 2.1937

Report data Creative Commons License
This HTML file Creative Commons License