GENERAL INFO

Title: 000056543
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36411
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: -1018.04171230 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7585 -1.3996 -1.0292 3.2599

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3511 -123.0765 -134.5838 1.0913 1.2007 1.8479

JOB |

Energies

Energy Value Units
SCF Done: -1018.04168774 Eh
Zero-point correction 0.400265 Eh
Thermal correction to Energy 0.423057 Eh
Thermal correction to Enthalpy 0.424001 Eh
Thermal correction to Gibbs Free Energy 0.346314 Eh
Sum of electronic and zero-point Energies -1017.641423 Eh
Sum of electronic and thermal Energies -1017.618631 Eh
Sum of electronic and thermal Enthalpies -1017.617687 Eh
Sum of electronic and thermal Free Energies -1017.695374 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7845 -1.0064 1.3608 3.2585

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.4881 -123.2618 -134.5263 0.3659 1.2674 -2.6565

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