GENERAL INFO

Title: 000016581
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12321
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 25 N 1 O 2
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: -828.793345015 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3594 0.0570 2.1334 2.1643

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9332 -106.3380 -125.1111 0.8958 -4.6841 0.8226

JOB |

Energies

Energy Value Units
SCF Done: -828.793334461 Eh
Zero-point correction 0.375405 Eh
Thermal correction to Energy 0.397121 Eh
Thermal correction to Enthalpy 0.398065 Eh
Thermal correction to Gibbs Free Energy 0.323124 Eh
Sum of electronic and zero-point Energies -828.417929 Eh
Sum of electronic and thermal Energies -828.396214 Eh
Sum of electronic and thermal Enthalpies -828.395270 Eh
Sum of electronic and thermal Free Energies -828.470210 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3978 0.1425 -2.1227 2.1643

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8713 -106.3209 -125.2484 -0.6656 -3.9095 -0.1255

Report data Creative Commons License
This HTML file Creative Commons License