GENERAL INFO

Title: 000144952
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: -599.991828986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3290 -0.0034 -0.0056 1.3290

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4124 -87.7148 -94.5510 -0.0039 0.0401 1.3581

JOB |

Energies

Energy Value Units
SCF Done: -599.991835124 Eh
Zero-point correction 0.316459 Eh
Thermal correction to Energy 0.332029 Eh
Thermal correction to Enthalpy 0.332973 Eh
Thermal correction to Gibbs Free Energy 0.273296 Eh
Sum of electronic and zero-point Energies -599.675376 Eh
Sum of electronic and thermal Energies -599.659806 Eh
Sum of electronic and thermal Enthalpies -599.658862 Eh
Sum of electronic and thermal Free Energies -599.718539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3290 -0.0016 -0.0015 1.3290

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7491 -88.0579 -94.2071 0.0010 -0.0046 2.0192

Report data Creative Commons License
This HTML file Creative Commons License