GENERAL INFO

Title: 000059307
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 35 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: -949.940661837 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0613 0.5734 3.6736 3.8666

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4829 -136.6569 -152.1470 4.1331 10.6598 -4.1376

JOB |

Energies

Energy Value Units
SCF Done: -949.940571495 Eh
Zero-point correction 0.513533 Eh
Thermal correction to Energy 0.540623 Eh
Thermal correction to Enthalpy 0.541567 Eh
Thermal correction to Gibbs Free Energy 0.450125 Eh
Sum of electronic and zero-point Energies -949.427038 Eh
Sum of electronic and thermal Energies -949.399949 Eh
Sum of electronic and thermal Enthalpies -949.399004 Eh
Sum of electronic and thermal Free Energies -949.490447 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0957 1.5360 -3.3745 3.8662

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5571 -140.3872 -148.4806 -7.0598 9.9942 7.8450

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