GENERAL INFO

Title: 000044735
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 30 N 2 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: -1001.58814055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8292 1.2563 3.2321 3.5654

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.8929 -134.6177 -156.8877 -9.6509 -0.2209 -0.1428

JOB |

Energies

Energy Value Units
SCF Done: -1001.58816917 Eh
Zero-point correction 0.463845 Eh
Thermal correction to Energy 0.489811 Eh
Thermal correction to Enthalpy 0.490755 Eh
Thermal correction to Gibbs Free Energy 0.407451 Eh
Sum of electronic and zero-point Energies -1001.124324 Eh
Sum of electronic and thermal Energies -1001.098359 Eh
Sum of electronic and thermal Enthalpies -1001.097414 Eh
Sum of electronic and thermal Free Energies -1001.180718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6201 0.2025 3.5054 3.5656

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0764 -139.0204 -154.7599 -8.5261 2.9661 -7.8047

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