GENERAL INFO

Title: 000057424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 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: -1021.41946481 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0542 -0.9660 1.2751 2.6036

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6614 -138.6420 -142.2864 -3.2278 -2.9703 -2.4275

JOB |

Energies

Energy Value Units
SCF Done: -1021.41948057 Eh
Zero-point correction 0.451677 Eh
Thermal correction to Energy 0.477422 Eh
Thermal correction to Enthalpy 0.478366 Eh
Thermal correction to Gibbs Free Energy 0.391188 Eh
Sum of electronic and zero-point Energies -1020.967803 Eh
Sum of electronic and thermal Energies -1020.942058 Eh
Sum of electronic and thermal Enthalpies -1020.941114 Eh
Sum of electronic and thermal Free Energies -1021.028292 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0834 0.8624 -1.3024 2.6039

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.2617 -138.4650 -142.3191 3.7587 3.0442 -2.0865

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