GENERAL INFO

Title: 000296906
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H21NO2
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: -978.631000994 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1359 -1.9381 1.5016 2.4554

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2613 -134.3482 -134.2564 2.4710 6.5594 -5.5273

JOB |

Energies

Energy Value Units
SCF Done: -978.630969729 Eh
Zero-point correction 0.361695 Eh
Thermal correction to Energy 0.381160 Eh
Thermal correction to Enthalpy 0.382104 Eh
Thermal correction to Gibbs Free Energy 0.311484 Eh
Sum of electronic and zero-point Energies -978.269274 Eh
Sum of electronic and thermal Energies -978.249810 Eh
Sum of electronic and thermal Enthalpies -978.248866 Eh
Sum of electronic and thermal Free Energies -978.319486 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0637 -2.4524 0.0999 2.4553

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.8752 -128.9329 -140.2853 2.2731 5.5047 0.9971

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