GENERAL INFO

Title: 000115766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 N 1 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: -1059.49513807 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3982 -0.8233 0.6057 1.0970

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6484 -139.0345 -149.7678 -18.5910 12.3569 -6.4236

JOB |

Energies

Energy Value Units
SCF Done: -1059.49511761 Eh
Zero-point correction 0.458564 Eh
Thermal correction to Energy 0.483767 Eh
Thermal correction to Enthalpy 0.484712 Eh
Thermal correction to Gibbs Free Energy 0.400365 Eh
Sum of electronic and zero-point Energies -1059.036553 Eh
Sum of electronic and thermal Energies -1059.011350 Eh
Sum of electronic and thermal Enthalpies -1059.010406 Eh
Sum of electronic and thermal Free Energies -1059.094753 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4286 -0.8084 -0.6048 1.0969

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.0300 -138.3724 -149.2176 18.2301 12.4078 7.0940

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