GENERAL INFO

Title: 000212602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H27NO2
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: -982.168044345 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4173 0.4952 1.3189 2.7979

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.7959 -130.8800 -136.6086 3.1877 4.6233 3.4513

JOB |

Energies

Energy Value Units
SCF Done: -982.168080517 Eh
Zero-point correction 0.423865 Eh
Thermal correction to Energy 0.446980 Eh
Thermal correction to Enthalpy 0.447924 Eh
Thermal correction to Gibbs Free Energy 0.368674 Eh
Sum of electronic and zero-point Energies -981.744215 Eh
Sum of electronic and thermal Energies -981.721101 Eh
Sum of electronic and thermal Enthalpies -981.720157 Eh
Sum of electronic and thermal Free Energies -981.799406 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5570 -0.1512 1.1228 2.7967

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3427 -129.5270 -136.3885 2.1694 -4.1032 -4.0642

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