GENERAL INFO

Title: 000055226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 24 N 2 O 2
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: -997.043018975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5513 2.4877 0.7539 3.0271

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.1815 -123.2410 -138.5473 -13.7540 6.3906 -4.3646

JOB |

Energies

Energy Value Units
SCF Done: -997.043000069 Eh
Zero-point correction 0.388836 Eh
Thermal correction to Energy 0.412620 Eh
Thermal correction to Enthalpy 0.413564 Eh
Thermal correction to Gibbs Free Energy 0.333508 Eh
Sum of electronic and zero-point Energies -996.654164 Eh
Sum of electronic and thermal Energies -996.630380 Eh
Sum of electronic and thermal Enthalpies -996.629436 Eh
Sum of electronic and thermal Free Energies -996.709492 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4501 2.4157 -1.1075 3.0273

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6816 -120.9532 -139.6637 15.7260 4.9532 2.7685

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