GENERAL INFO

Title: 000190228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116563
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 N 1 O 3
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: -1018.10425635 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6583 1.6579 -1.0898 2.0903

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5207 -134.3658 -132.4765 -7.1420 15.5771 -4.2297

JOB |

Energies

Energy Value Units
SCF Done: -1018.10416426 Eh
Zero-point correction 0.400096 Eh
Thermal correction to Energy 0.423175 Eh
Thermal correction to Enthalpy 0.424119 Eh
Thermal correction to Gibbs Free Energy 0.343000 Eh
Sum of electronic and zero-point Energies -1017.704068 Eh
Sum of electronic and thermal Energies -1017.680990 Eh
Sum of electronic and thermal Enthalpies -1017.680045 Eh
Sum of electronic and thermal Free Energies -1017.761164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8897 1.8633 -0.3196 2.0894

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6043 -133.3894 -138.1184 14.0727 6.7135 0.6113

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