GENERAL INFO

Title: 000059679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37603
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 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: -1019.06439333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0219 0.6925 -1.3710 1.8448

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.5341 -137.8849 -136.4869 3.2772 2.3694 2.5932

JOB |

Energies

Energy Value Units
SCF Done: -1019.06430887 Eh
Zero-point correction 0.410212 Eh
Thermal correction to Energy 0.432154 Eh
Thermal correction to Enthalpy 0.433098 Eh
Thermal correction to Gibbs Free Energy 0.354433 Eh
Sum of electronic and zero-point Energies -1018.654097 Eh
Sum of electronic and thermal Energies -1018.632155 Eh
Sum of electronic and thermal Enthalpies -1018.631211 Eh
Sum of electronic and thermal Free Energies -1018.709876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9384 0.4301 1.5288 1.8447

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.3256 -134.7693 -138.0152 -3.3011 0.8361 -2.8357

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