GENERAL INFO

Title: 000048710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 27 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: -868.997038546 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6558 -1.4365 0.3979 1.6285

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8065 -124.5277 -129.8190 -7.1433 -0.2664 1.1212

JOB |

Energies

Energy Value Units
SCF Done: -868.997073433 Eh
Zero-point correction 0.419603 Eh
Thermal correction to Energy 0.438962 Eh
Thermal correction to Enthalpy 0.439907 Eh
Thermal correction to Gibbs Free Energy 0.372303 Eh
Sum of electronic and zero-point Energies -868.577470 Eh
Sum of electronic and thermal Energies -868.558111 Eh
Sum of electronic and thermal Enthalpies -868.557167 Eh
Sum of electronic and thermal Free Energies -868.624771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6288 -1.4256 -0.4740 1.6286

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9173 -124.1678 -129.8993 7.4467 0.3105 -0.7507

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