GENERAL INFO

Title: 000055346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37146
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 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: -906.060631420 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8388 -1.0451 -0.4751 1.4218

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0124 -129.1488 -121.4844 1.8770 0.1301 -2.9067

JOB |

Energies

Energy Value Units
SCF Done: -906.060501014 Eh
Zero-point correction 0.411239 Eh
Thermal correction to Energy 0.434741 Eh
Thermal correction to Enthalpy 0.435685 Eh
Thermal correction to Gibbs Free Energy 0.352819 Eh
Sum of electronic and zero-point Energies -905.649262 Eh
Sum of electronic and thermal Energies -905.625760 Eh
Sum of electronic and thermal Enthalpies -905.624816 Eh
Sum of electronic and thermal Free Energies -905.707682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8638 1.0669 0.3701 1.4218

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6967 -129.5388 -120.7558 -2.4740 0.0917 -1.7311

Report data Creative Commons License
This HTML file Creative Commons License