GENERAL INFO

Title: 000130843
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75483
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 29 N 1 O 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: -832.123106245 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4599 -1.1699 1.3896 2.3305

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0324 -119.4653 -123.2419 2.1143 -0.1542 -2.5884

JOB |

Energies

Energy Value Units
SCF Done: -832.123008179 Eh
Zero-point correction 0.433185 Eh
Thermal correction to Energy 0.453378 Eh
Thermal correction to Enthalpy 0.454323 Eh
Thermal correction to Gibbs Free Energy 0.383975 Eh
Sum of electronic and zero-point Energies -831.689823 Eh
Sum of electronic and thermal Energies -831.669630 Eh
Sum of electronic and thermal Enthalpies -831.668686 Eh
Sum of electronic and thermal Free Energies -831.739033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9257 -1.7466 -1.2351 2.3308

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.8253 -120.2329 -123.4731 0.4652 -1.7337 1.8361

Report data Creative Commons License
This HTML file Creative Commons License