GENERAL INFO

Title: 000044704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28606
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: -832.120235489 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2752 0.7407 1.3396 1.5553

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9583 -123.7106 -123.9997 -0.2832 4.5533 -0.7738

JOB |

Energies

Energy Value Units
SCF Done: -832.120168509 Eh
Zero-point correction 0.430939 Eh
Thermal correction to Energy 0.453073 Eh
Thermal correction to Enthalpy 0.454017 Eh
Thermal correction to Gibbs Free Energy 0.378558 Eh
Sum of electronic and zero-point Energies -831.689229 Eh
Sum of electronic and thermal Energies -831.667096 Eh
Sum of electronic and thermal Enthalpies -831.666151 Eh
Sum of electronic and thermal Free Energies -831.741611 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2205 -0.7431 -1.3478 1.5548

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8638 -123.4926 -124.2440 -1.5403 -4.4375 -0.2501

Report data Creative Commons License
This HTML file Creative Commons License