GENERAL INFO

Title: 000207501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 N 1 O 1
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: -945.087789041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5159 0.9816 -0.2410 2.7113

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.5718 -138.1552 -131.7317 1.2575 -0.0604 -2.6527

JOB |

Energies

Energy Value Units
SCF Done: -945.087763338 Eh
Zero-point correction 0.427990 Eh
Thermal correction to Energy 0.449493 Eh
Thermal correction to Enthalpy 0.450437 Eh
Thermal correction to Gibbs Free Energy 0.376899 Eh
Sum of electronic and zero-point Energies -944.659773 Eh
Sum of electronic and thermal Energies -944.638271 Eh
Sum of electronic and thermal Enthalpies -944.637326 Eh
Sum of electronic and thermal Free Energies -944.710865 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5254 -0.9817 0.0979 2.7113

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6250 -136.6379 -133.0332 -0.9068 -0.2784 -3.7455

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