GENERAL INFO

Title: 000217780
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23N
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: -791.458932041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1930 0.4268 0.4684 1.3509

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8143 -115.6746 -116.0930 1.7107 0.8555 1.8931

JOB |

Energies

Energy Value Units
SCF Done: -791.458906342 Eh
Zero-point correction 0.369089 Eh
Thermal correction to Energy 0.387481 Eh
Thermal correction to Enthalpy 0.388425 Eh
Thermal correction to Gibbs Free Energy 0.321253 Eh
Sum of electronic and zero-point Energies -791.089818 Eh
Sum of electronic and thermal Energies -791.071425 Eh
Sum of electronic and thermal Enthalpies -791.070481 Eh
Sum of electronic and thermal Free Energies -791.137653 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1727 0.4826 0.4646 1.3506

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.3274 -115.3249 -116.2957 1.7655 0.6694 1.9225

Report data Creative Commons License
This HTML file Creative Commons License