GENERAL INFO

Title: 000214083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128168
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H29NO3
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: -1134.60663855 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5833 0.1492 -0.6845 0.9116

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.5587 -145.5841 -146.8156 -9.7780 -4.4640 -6.4469

JOB |

Energies

Energy Value Units
SCF Done: -1134.60659259 Eh
Zero-point correction 0.464202 Eh
Thermal correction to Energy 0.489772 Eh
Thermal correction to Enthalpy 0.490716 Eh
Thermal correction to Gibbs Free Energy 0.405880 Eh
Sum of electronic and zero-point Energies -1134.142390 Eh
Sum of electronic and thermal Energies -1134.116821 Eh
Sum of electronic and thermal Enthalpies -1134.115877 Eh
Sum of electronic and thermal Free Energies -1134.200712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5415 -0.2721 -0.6807 0.9113

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.2419 -142.7955 -148.7305 -7.0503 6.5922 5.9286

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