GENERAL INFO

Title: 000288903
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183783
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: -1055.88995711 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1585 -1.4771 -0.3919 1.9176

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2949 -139.4108 -147.5612 3.7937 -2.3563 12.1237

JOB |

Energies

Energy Value Units
SCF Done: -1055.88991605 Eh
Zero-point correction 0.393247 Eh
Thermal correction to Energy 0.415398 Eh
Thermal correction to Enthalpy 0.416343 Eh
Thermal correction to Gibbs Free Energy 0.338974 Eh
Sum of electronic and zero-point Energies -1055.496669 Eh
Sum of electronic and thermal Energies -1055.474518 Eh
Sum of electronic and thermal Enthalpies -1055.473573 Eh
Sum of electronic and thermal Free Energies -1055.550942 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6375 -1.8068 0.0866 1.9179

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3169 -136.0397 -152.4746 -1.7615 -2.3727 -8.8353

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