GENERAL INFO

Title: 000113806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87418
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 N 1 O 2
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: -1017.87165266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0018 0.8459 -1.8185 2.2419

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4674 -139.9015 -135.4158 -3.9896 2.6393 3.9038

JOB |

Energies

Energy Value Units
SCF Done: -1017.87153754 Eh
Zero-point correction 0.391179 Eh
Thermal correction to Energy 0.411773 Eh
Thermal correction to Enthalpy 0.412718 Eh
Thermal correction to Gibbs Free Energy 0.336034 Eh
Sum of electronic and zero-point Energies -1017.480359 Eh
Sum of electronic and thermal Energies -1017.459764 Eh
Sum of electronic and thermal Enthalpies -1017.458820 Eh
Sum of electronic and thermal Free Energies -1017.535504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7481 -0.7699 1.9678 2.2416

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6564 -135.8207 -136.6818 5.2406 -4.4239 3.3779

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