GENERAL INFO

Title: 000219297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128997
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H25NO2
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: -1057.11362960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2361 1.5834 0.5879 2.0931

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.0204 -137.5269 -149.8055 15.4469 -5.2034 -3.0498

JOB |

Energies

Energy Value Units
SCF Done: -1057.11364378 Eh
Zero-point correction 0.415672 Eh
Thermal correction to Energy 0.437819 Eh
Thermal correction to Enthalpy 0.438763 Eh
Thermal correction to Gibbs Free Energy 0.362620 Eh
Sum of electronic and zero-point Energies -1056.697972 Eh
Sum of electronic and thermal Energies -1056.675825 Eh
Sum of electronic and thermal Enthalpies -1056.674881 Eh
Sum of electronic and thermal Free Energies -1056.751024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3546 2.0268 0.3825 2.0928

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9917 -148.7274 -149.3625 4.0367 -7.2818 -0.6251

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