GENERAL INFO

Title: 000039280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26404
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 N 2 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: -1074.34640254 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3842 -2.4449 -2.2164 3.3223

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0080 -135.3214 -147.9611 -3.8358 3.5360 -1.3856

JOB |

Energies

Energy Value Units
SCF Done: -1074.34645985 Eh
Zero-point correction 0.424324 Eh
Thermal correction to Energy 0.448311 Eh
Thermal correction to Enthalpy 0.449255 Eh
Thermal correction to Gibbs Free Energy 0.368890 Eh
Sum of electronic and zero-point Energies -1073.922136 Eh
Sum of electronic and thermal Energies -1073.898149 Eh
Sum of electronic and thermal Enthalpies -1073.897205 Eh
Sum of electronic and thermal Free Energies -1073.977570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2839 -2.6762 1.9479 3.3222

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5187 -136.8356 -148.0308 5.0217 3.9145 1.7225

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