GENERAL INFO

Title: 000023153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16299
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: -1021.45288775 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6015 0.2562 0.3096 0.7234

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.7185 -137.0640 -134.4919 -2.0507 -3.3816 0.9314

JOB |

Energies

Energy Value Units
SCF Done: -1021.45290975 Eh
Zero-point correction 0.452192 Eh
Thermal correction to Energy 0.477214 Eh
Thermal correction to Enthalpy 0.478159 Eh
Thermal correction to Gibbs Free Energy 0.396044 Eh
Sum of electronic and zero-point Energies -1021.000718 Eh
Sum of electronic and thermal Energies -1020.975695 Eh
Sum of electronic and thermal Enthalpies -1020.974751 Eh
Sum of electronic and thermal Free Energies -1021.056865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5897 -0.2572 -0.3325 0.7242

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.6528 -137.0153 -134.3720 1.3331 3.5878 0.8722

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