GENERAL INFO

Title: 000124256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90940
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 34 N 2 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: -1079.14451796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5716 -0.2455 3.1037 5.5311

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.9410 -143.6815 -159.6940 0.7161 -2.4141 3.6231

JOB |

Energies

Energy Value Units
SCF Done: -1079.14450571 Eh
Zero-point correction 0.516075 Eh
Thermal correction to Energy 0.542230 Eh
Thermal correction to Enthalpy 0.543174 Eh
Thermal correction to Gibbs Free Energy 0.457054 Eh
Sum of electronic and zero-point Energies -1078.628431 Eh
Sum of electronic and thermal Energies -1078.602276 Eh
Sum of electronic and thermal Enthalpies -1078.601332 Eh
Sum of electronic and thermal Free Energies -1078.687452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5421 -0.2338 3.1479 5.5312

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.8739 -143.8321 -159.6550 0.3926 -3.3023 3.9659

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