GENERAL INFO

Title: 000010100
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7860
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: -1059.50536532 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1206 -1.5124 -1.4655 2.1093

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.8589 -156.3889 -140.9245 -0.3393 2.2092 -2.1415

JOB |

Energies

Energy Value Units
SCF Done: -1059.50541972 Eh
Zero-point correction 0.456739 Eh
Thermal correction to Energy 0.482015 Eh
Thermal correction to Enthalpy 0.482959 Eh
Thermal correction to Gibbs Free Energy 0.400456 Eh
Sum of electronic and zero-point Energies -1059.048681 Eh
Sum of electronic and thermal Energies -1059.023405 Eh
Sum of electronic and thermal Enthalpies -1059.022461 Eh
Sum of electronic and thermal Free Energies -1059.104964 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3641 1.5301 1.4053 2.1092

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.2433 -156.0499 -141.1931 -3.3317 -2.3940 -1.1674

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