GENERAL INFO

Title: 000202462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121250
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 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: -907.042521313 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1905 0.5542 -0.4042 2.2954

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.3882 -131.6223 -125.9484 -1.9098 5.7547 -0.8553

JOB |

Energies

Energy Value Units
SCF Done: -907.042461659 Eh
Zero-point correction 0.420996 Eh
Thermal correction to Energy 0.443580 Eh
Thermal correction to Enthalpy 0.444524 Eh
Thermal correction to Gibbs Free Energy 0.364616 Eh
Sum of electronic and zero-point Energies -906.621465 Eh
Sum of electronic and thermal Energies -906.598881 Eh
Sum of electronic and thermal Enthalpies -906.597937 Eh
Sum of electronic and thermal Free Energies -906.677845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2108 -0.4901 -0.3678 2.2941

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.1814 -131.4654 -126.0656 -2.3288 -5.5079 1.6387

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