GENERAL INFO

Title: 000201727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 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: -1016.89988462 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3701 -0.0628 0.0500 0.3787

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.9714 -127.6181 -122.9274 16.3570 -1.3047 -2.6515

JOB |

Energies

Energy Value Units
SCF Done: -1016.89978123 Eh
Zero-point correction 0.381714 Eh
Thermal correction to Energy 0.401858 Eh
Thermal correction to Enthalpy 0.402802 Eh
Thermal correction to Gibbs Free Energy 0.332841 Eh
Sum of electronic and zero-point Energies -1016.518067 Eh
Sum of electronic and thermal Energies -1016.497924 Eh
Sum of electronic and thermal Enthalpies -1016.496979 Eh
Sum of electronic and thermal Free Energies -1016.566941 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3677 -0.0737 0.0528 0.3788

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.2543 -126.4444 -123.6815 15.8123 1.7746 -3.5867

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