GENERAL INFO

Title: 000074480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 27 N 3 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: -940.330679305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0593 1.5881 1.6411 3.8177

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6523 -131.0641 -134.7913 -0.4131 -5.0302 -5.1144

JOB |

Energies

Energy Value Units
SCF Done: -940.330607808 Eh
Zero-point correction 0.425245 Eh
Thermal correction to Energy 0.445736 Eh
Thermal correction to Enthalpy 0.446681 Eh
Thermal correction to Gibbs Free Energy 0.375259 Eh
Sum of electronic and zero-point Energies -939.905363 Eh
Sum of electronic and thermal Energies -939.884871 Eh
Sum of electronic and thermal Enthalpies -939.883927 Eh
Sum of electronic and thermal Free Energies -939.955349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1688 -1.5826 1.4243 3.8177

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1770 -131.8807 -134.2220 0.0242 4.1078 5.5491

Report data Creative Commons License
This HTML file Creative Commons License