GENERAL INFO

Title: 000271131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172282
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H21N
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: -599.976912043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8436 -2.9035 0.1592 3.0278

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1958 -102.0967 -85.9754 -6.3779 -0.3705 0.9399

JOB |

Energies

Energy Value Units
SCF Done: -599.976898915 Eh
Zero-point correction 0.313145 Eh
Thermal correction to Energy 0.329771 Eh
Thermal correction to Enthalpy 0.330716 Eh
Thermal correction to Gibbs Free Energy 0.267741 Eh
Sum of electronic and zero-point Energies -599.663754 Eh
Sum of electronic and thermal Energies -599.647127 Eh
Sum of electronic and thermal Enthalpies -599.646183 Eh
Sum of electronic and thermal Free Energies -599.709158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4607 -2.9855 -0.2025 3.0276

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4834 -104.0610 -86.2998 -5.1378 -1.7544 -1.6603

Report data Creative Commons License
This HTML file Creative Commons License