GENERAL INFO

Title: 000037424
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25532
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 33 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: -1099.94832443 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0610 -1.2385 -1.3935 1.8653

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.9188 -160.2427 -156.5533 -10.6440 -13.8626 -13.0530

JOB |

Energies

Energy Value Units
SCF Done: -1099.94832266 Eh
Zero-point correction 0.514098 Eh
Thermal correction to Energy 0.538700 Eh
Thermal correction to Enthalpy 0.539644 Eh
Thermal correction to Gibbs Free Energy 0.460373 Eh
Sum of electronic and zero-point Energies -1099.434224 Eh
Sum of electronic and thermal Energies -1099.409623 Eh
Sum of electronic and thermal Enthalpies -1099.408679 Eh
Sum of electronic and thermal Free Energies -1099.487950 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0539 1.4590 1.1598 1.8646

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.1072 -162.6594 -151.5832 13.7600 12.5658 -10.4431

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