GENERAL INFO

Title: 000214390
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128014
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H21N
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: -561.924912321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6065 0.6972 -0.3640 0.9932

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1313 -88.7585 -84.3371 -1.4306 0.6278 4.0560

JOB |

Energies

Energy Value Units
SCF Done: -561.924880370 Eh
Zero-point correction 0.308458 Eh
Thermal correction to Energy 0.323275 Eh
Thermal correction to Enthalpy 0.324220 Eh
Thermal correction to Gibbs Free Energy 0.266797 Eh
Sum of electronic and zero-point Energies -561.616422 Eh
Sum of electronic and thermal Energies -561.601605 Eh
Sum of electronic and thermal Enthalpies -561.600661 Eh
Sum of electronic and thermal Free Energies -561.658084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6402 -0.7285 -0.2131 0.9929

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2181 -90.1662 -82.9845 -1.0571 -0.1608 -2.9547

Report data Creative Commons License
This HTML file Creative Commons License