GENERAL INFO

Title: 000068862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43081
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: -1074.36151305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6576 -0.2681 -2.3572 2.4618

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1916 -136.6194 -145.9547 -7.0058 1.4655 1.7999

JOB |

Energies

Energy Value Units
SCF Done: -1074.36150144 Eh
Zero-point correction 0.426053 Eh
Thermal correction to Energy 0.449453 Eh
Thermal correction to Enthalpy 0.450397 Eh
Thermal correction to Gibbs Free Energy 0.370610 Eh
Sum of electronic and zero-point Energies -1073.935448 Eh
Sum of electronic and thermal Energies -1073.912048 Eh
Sum of electronic and thermal Enthalpies -1073.911104 Eh
Sum of electronic and thermal Free Energies -1073.990891 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7007 0.3916 -2.3280 2.4625

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.2893 -140.3539 -145.0678 -6.5191 -0.8133 3.0046

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