GENERAL INFO

Title: 000068710
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 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: -977.154672019 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9828 -0.4266 -0.1791 2.0361

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8507 -128.3144 -143.1968 -5.8878 1.1172 -0.5942

JOB |

Energies

Energy Value Units
SCF Done: -977.154669691 Eh
Zero-point correction 0.405653 Eh
Thermal correction to Energy 0.427247 Eh
Thermal correction to Enthalpy 0.428191 Eh
Thermal correction to Gibbs Free Energy 0.352139 Eh
Sum of electronic and zero-point Energies -976.749017 Eh
Sum of electronic and thermal Energies -976.727423 Eh
Sum of electronic and thermal Enthalpies -976.726479 Eh
Sum of electronic and thermal Free Energies -976.802530 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9774 0.4438 -0.1965 2.0360

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8164 -128.4425 -143.1580 -5.8862 -1.3909 0.7525

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