GENERAL INFO

Title: 000215181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H29NO2
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: -1059.50480049 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3114 3.3397 2.0962 4.5706

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1763 -141.1687 -154.2365 15.7926 6.4834 -0.2934

JOB |

Energies

Energy Value Units
SCF Done: -1059.50477591 Eh
Zero-point correction 0.461285 Eh
Thermal correction to Energy 0.484237 Eh
Thermal correction to Enthalpy 0.485181 Eh
Thermal correction to Gibbs Free Energy 0.408036 Eh
Sum of electronic and zero-point Energies -1059.043491 Eh
Sum of electronic and thermal Energies -1059.020539 Eh
Sum of electronic and thermal Enthalpies -1059.019595 Eh
Sum of electronic and thermal Free Energies -1059.096740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2889 -0.8296 -3.8679 4.5703

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7582 -147.4552 -147.1720 -6.2477 -15.4073 6.8328

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