GENERAL INFO

Title: 000057655
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35828
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: -977.172920527 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3211 1.5086 1.7458 2.6588

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4842 -139.4655 -138.5345 -5.6462 -6.8817 -8.4384

JOB |

Energies

Energy Value Units
SCF Done: -977.172852991 Eh
Zero-point correction 0.403663 Eh
Thermal correction to Energy 0.426721 Eh
Thermal correction to Enthalpy 0.427665 Eh
Thermal correction to Gibbs Free Energy 0.347499 Eh
Sum of electronic and zero-point Energies -976.769190 Eh
Sum of electronic and thermal Energies -976.746132 Eh
Sum of electronic and thermal Enthalpies -976.745188 Eh
Sum of electronic and thermal Free Energies -976.825354 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4960 1.9751 1.7100 2.6591

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7207 -138.3895 -138.0068 6.1673 -3.7135 -12.0038

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