GENERAL INFO

Title: 000030160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21041
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: -1022.64179716 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2450 -0.2858 -0.8582 0.9371

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.4629 -138.8922 -147.5580 0.5436 -1.7389 -4.9500

JOB |

Energies

Energy Value Units
SCF Done: -1022.64168772 Eh
Zero-point correction 0.477361 Eh
Thermal correction to Energy 0.500847 Eh
Thermal correction to Enthalpy 0.501791 Eh
Thermal correction to Gibbs Free Energy 0.423234 Eh
Sum of electronic and zero-point Energies -1022.164327 Eh
Sum of electronic and thermal Energies -1022.140841 Eh
Sum of electronic and thermal Enthalpies -1022.139897 Eh
Sum of electronic and thermal Free Energies -1022.218454 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2540 0.1585 -0.8881 0.9372

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.5282 -137.6954 -148.5767 0.7672 1.8538 3.4864

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