GENERAL INFO

Title: 000215613
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H23NO2
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: -1017.82323285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0674 0.0777 -0.5495 0.5590

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6569 -135.6801 -141.6323 0.3323 0.5233 -4.1625

JOB |

Energies

Energy Value Units
SCF Done: -1017.82313719 Eh
Zero-point correction 0.386829 Eh
Thermal correction to Energy 0.408933 Eh
Thermal correction to Enthalpy 0.409877 Eh
Thermal correction to Gibbs Free Energy 0.335868 Eh
Sum of electronic and zero-point Energies -1017.436308 Eh
Sum of electronic and thermal Energies -1017.414204 Eh
Sum of electronic and thermal Enthalpies -1017.413260 Eh
Sum of electronic and thermal Free Energies -1017.487269 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0650 -0.0765 -0.5499 0.5590

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6815 -135.7947 -141.5151 -0.5977 0.0360 4.2279

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