GENERAL INFO

Title: 000114199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94211
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 31 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: -947.425053476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4172 0.2217 0.8450 0.9681

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.6200 -129.9461 -142.5752 10.3407 1.9436 4.9278

JOB |

Energies

Energy Value Units
SCF Done: -947.425173667 Eh
Zero-point correction 0.476000 Eh
Thermal correction to Energy 0.497540 Eh
Thermal correction to Enthalpy 0.498484 Eh
Thermal correction to Gibbs Free Energy 0.426974 Eh
Sum of electronic and zero-point Energies -946.949174 Eh
Sum of electronic and thermal Energies -946.927634 Eh
Sum of electronic and thermal Enthalpies -946.926689 Eh
Sum of electronic and thermal Free Energies -946.998200 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4132 0.2752 0.8309 0.9679

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.1330 -128.8658 -143.0509 10.0710 1.3921 4.2948

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