GENERAL INFO

Title: 000149909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 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: -1074.40313772 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9148 -2.5599 -1.4240 4.1324

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.8637 -147.6526 -151.9270 -9.6439 -0.9681 0.7862

JOB |

Energies

Energy Value Units
SCF Done: -1074.40317314 Eh
Zero-point correction 0.426649 Eh
Thermal correction to Energy 0.450701 Eh
Thermal correction to Enthalpy 0.451646 Eh
Thermal correction to Gibbs Free Energy 0.371321 Eh
Sum of electronic and zero-point Energies -1073.976524 Eh
Sum of electronic and thermal Energies -1073.952472 Eh
Sum of electronic and thermal Enthalpies -1073.951528 Eh
Sum of electronic and thermal Free Energies -1074.031852 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8307 2.5539 -1.5943 4.1324

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0243 -147.3923 -151.7975 -10.4949 2.2842 -1.2025

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