GENERAL INFO

Title: 000064807
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/39872
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 27 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: -1058.31832194 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5523 0.5863 -0.9557 1.2499

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8546 -139.3899 -147.8433 -3.2884 -1.2799 -1.8970

JOB |

Energies

Energy Value Units
SCF Done: -1058.31833881 Eh
Zero-point correction 0.432788 Eh
Thermal correction to Energy 0.458950 Eh
Thermal correction to Enthalpy 0.459894 Eh
Thermal correction to Gibbs Free Energy 0.372970 Eh
Sum of electronic and zero-point Energies -1057.885551 Eh
Sum of electronic and thermal Energies -1057.859389 Eh
Sum of electronic and thermal Enthalpies -1057.858445 Eh
Sum of electronic and thermal Free Energies -1057.945369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6103 -0.3847 -1.0210 1.2501

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5786 -140.5740 -146.9242 -3.1837 1.0226 3.1953

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