GENERAL INFO

Title: 000200570
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120115
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 N 1 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1021.74430945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2497 3.4148 2.3117 11.0481

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3065 -116.2841 -131.5235 25.0183 6.5693 -4.2057

JOB |

Energies

Energy Value Units
SCF Done: -1021.74411540 Eh
Zero-point correction 0.468241 Eh
Thermal correction to Energy 0.491092 Eh
Thermal correction to Enthalpy 0.492036 Eh
Thermal correction to Gibbs Free Energy 0.415626 Eh
Sum of electronic and zero-point Energies -1021.275875 Eh
Sum of electronic and thermal Energies -1021.253024 Eh
Sum of electronic and thermal Enthalpies -1021.252079 Eh
Sum of electronic and thermal Free Energies -1021.328489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8383 -1.2821 -3.8519 10.6430

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8284 -124.5746 -130.5421 -4.0722 18.7920 2.4418

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