GENERAL INFO

Title: 000293682
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190398
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H31NO2
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: -946.516228146 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8005 3.1462 -1.5725 3.6072

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.4110 -132.5155 -138.2632 -5.6511 0.6516 6.7180

JOB |

Energies

Energy Value Units
SCF Done: -946.516206984 Eh
Zero-point correction 0.459969 Eh
Thermal correction to Energy 0.484666 Eh
Thermal correction to Enthalpy 0.485610 Eh
Thermal correction to Gibbs Free Energy 0.406161 Eh
Sum of electronic and zero-point Energies -946.056238 Eh
Sum of electronic and thermal Energies -946.031541 Eh
Sum of electronic and thermal Enthalpies -946.030597 Eh
Sum of electronic and thermal Free Energies -946.110046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7716 -3.2052 -1.4640 3.6072

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5592 -132.7603 -137.8040 -5.6624 -0.4735 -6.8838

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