GENERAL INFO

Title: 000236700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136191
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H23N
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: -677.291346250 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0647 -1.6916 3.5137 3.9002

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2103 -101.7887 -108.6955 0.0903 0.2399 7.6453

JOB |

Energies

Energy Value Units
SCF Done: -677.291322201 Eh
Zero-point correction 0.346739 Eh
Thermal correction to Energy 0.365998 Eh
Thermal correction to Enthalpy 0.366942 Eh
Thermal correction to Gibbs Free Energy 0.296717 Eh
Sum of electronic and zero-point Energies -676.944584 Eh
Sum of electronic and thermal Energies -676.925324 Eh
Sum of electronic and thermal Enthalpies -676.924380 Eh
Sum of electronic and thermal Free Energies -676.994605 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0143 1.5226 -3.5906 3.9001

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.2130 -100.7934 -109.7570 0.0140 0.0700 7.0280

Report data Creative Commons License
This HTML file Creative Commons License