GENERAL INFO

Title: 000128142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66318
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 31 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1022.67351211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2251 1.2243 0.7789 1.4684

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.3648 -139.2444 -139.4875 -0.4569 -2.1081 7.3498

JOB |

Energies

Energy Value Units
SCF Done: -1022.67351206 Eh
Zero-point correction 0.477207 Eh
Thermal correction to Energy 0.502202 Eh
Thermal correction to Enthalpy 0.503146 Eh
Thermal correction to Gibbs Free Energy 0.420340 Eh
Sum of electronic and zero-point Energies -1022.196305 Eh
Sum of electronic and thermal Energies -1022.171310 Eh
Sum of electronic and thermal Enthalpies -1022.170366 Eh
Sum of electronic and thermal Free Energies -1022.253172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2776 0.9634 1.0728 1.4684

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.4338 -137.1365 -142.0591 1.6768 -0.2489 6.7427

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