GENERAL INFO

Title: 000202337
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121317
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 N 1 O 1
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: -1020.01307224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7754 -1.7887 -0.7996 2.1072

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2549 -142.1135 -136.7488 -6.8245 -5.6409 -3.7978

JOB |

Energies

Energy Value Units
SCF Done: -1020.01307849 Eh
Zero-point correction 0.421332 Eh
Thermal correction to Energy 0.441835 Eh
Thermal correction to Enthalpy 0.442779 Eh
Thermal correction to Gibbs Free Energy 0.372052 Eh
Sum of electronic and zero-point Energies -1019.591747 Eh
Sum of electronic and thermal Energies -1019.571244 Eh
Sum of electronic and thermal Enthalpies -1019.570299 Eh
Sum of electronic and thermal Free Energies -1019.641026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0294 1.7712 -0.4953 2.1076

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6446 -145.0095 -135.6433 -6.5925 3.8399 3.2989

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