GENERAL INFO

Title: 000105066
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1112.41397175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3167 2.7837 1.3673 3.3693

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.1731 -140.3881 -156.5650 -13.3358 -3.8318 0.1516

JOB |

Energies

Energy Value Units
SCF Done: -1112.41388276 Eh
Zero-point correction 0.434763 Eh
Thermal correction to Energy 0.457947 Eh
Thermal correction to Enthalpy 0.458891 Eh
Thermal correction to Gibbs Free Energy 0.382623 Eh
Sum of electronic and zero-point Energies -1111.979120 Eh
Sum of electronic and thermal Energies -1111.955936 Eh
Sum of electronic and thermal Enthalpies -1111.954992 Eh
Sum of electronic and thermal Free Energies -1112.031260 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5535 -3.0488 1.3243 3.3697

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.2510 -154.2960 -156.7967 -6.1612 2.8274 2.4445

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