GENERAL INFO

Title: 000161078
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101814
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 29 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: -946.261944746 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6772 1.7123 1.6297 2.4590

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.8303 -131.0427 -137.5864 -0.6827 -0.5805 -4.0535

JOB |

Energies

Energy Value Units
SCF Done: -946.261967536 Eh
Zero-point correction 0.453591 Eh
Thermal correction to Energy 0.474192 Eh
Thermal correction to Enthalpy 0.475136 Eh
Thermal correction to Gibbs Free Energy 0.402933 Eh
Sum of electronic and zero-point Energies -945.808377 Eh
Sum of electronic and thermal Energies -945.787776 Eh
Sum of electronic and thermal Enthalpies -945.786832 Eh
Sum of electronic and thermal Free Energies -945.859035 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6487 -1.7128 -1.6403 2.4587

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.9566 -131.0931 -137.6780 -0.1067 0.6985 -3.9650

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