GENERAL INFO

Title: 000226801
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143709
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H25NO2
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: -1019.03730574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6984 4.6239 0.3011 5.3621

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.0021 -144.6625 -148.9800 -9.8691 1.5092 0.7014

JOB |

Energies

Energy Value Units
SCF Done: -1019.03728967 Eh
Zero-point correction 0.407426 Eh
Thermal correction to Energy 0.431654 Eh
Thermal correction to Enthalpy 0.432598 Eh
Thermal correction to Gibbs Free Energy 0.349507 Eh
Sum of electronic and zero-point Energies -1018.629864 Eh
Sum of electronic and thermal Energies -1018.605636 Eh
Sum of electronic and thermal Enthalpies -1018.604692 Eh
Sum of electronic and thermal Free Energies -1018.687782 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7613 4.5967 0.0412 5.3625

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.8970 -145.0957 -149.0383 11.8220 2.6700 -0.5001

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