GENERAL INFO

Title: 000288906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183787
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H23NO2
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: -1055.93830014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3802 2.1337 -4.7439 5.7204

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2658 -133.0317 -149.0464 -2.8237 3.1378 -1.7651

JOB |

Energies

Energy Value Units
SCF Done: -1055.93822170 Eh
Zero-point correction 0.394640 Eh
Thermal correction to Energy 0.417011 Eh
Thermal correction to Enthalpy 0.417955 Eh
Thermal correction to Gibbs Free Energy 0.340161 Eh
Sum of electronic and zero-point Energies -1055.543582 Eh
Sum of electronic and thermal Energies -1055.521211 Eh
Sum of electronic and thermal Enthalpies -1055.520266 Eh
Sum of electronic and thermal Free Energies -1055.598061 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4874 -2.2959 4.6111 5.7202

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7504 -133.0855 -149.5143 2.4826 -2.1826 -0.7011

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