GENERAL INFO

Title: 000198520
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119353
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: -868.989718880 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3955 -0.9777 1.1155 1.5351

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.8683 -122.3387 -127.3039 9.2816 -5.2089 -1.9350

JOB |

Energies

Energy Value Units
SCF Done: -868.989737330 Eh
Zero-point correction 0.415335 Eh
Thermal correction to Energy 0.436369 Eh
Thermal correction to Enthalpy 0.437313 Eh
Thermal correction to Gibbs Free Energy 0.366825 Eh
Sum of electronic and zero-point Energies -868.574403 Eh
Sum of electronic and thermal Energies -868.553368 Eh
Sum of electronic and thermal Enthalpies -868.552424 Eh
Sum of electronic and thermal Free Energies -868.622912 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4048 -0.9722 1.1168 1.5350

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1019 -122.1336 -127.2550 9.3538 -5.3225 -2.0513

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