GENERAL INFO

Title: 000258067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161291
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H21NO2
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: -1016.72486321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0665 -1.2055 1.8302 2.1926

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3184 -144.6757 -136.4781 1.0033 -0.9013 -8.2523

JOB |

Energies

Energy Value Units
SCF Done: -1016.72485380 Eh
Zero-point correction 0.364707 Eh
Thermal correction to Energy 0.385551 Eh
Thermal correction to Enthalpy 0.386495 Eh
Thermal correction to Gibbs Free Energy 0.314317 Eh
Sum of electronic and zero-point Energies -1016.360147 Eh
Sum of electronic and thermal Energies -1016.339303 Eh
Sum of electronic and thermal Enthalpies -1016.338359 Eh
Sum of electronic and thermal Free Energies -1016.410536 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0367 -2.1922 -0.0152 2.1925

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3387 -130.8588 -149.7858 1.9820 0.0075 -0.3331

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