GENERAL INFO

Title: 000059354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37747
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 28 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: -1075.57114266 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0888 1.3208 -3.8591 5.7754

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.1403 -128.4212 -156.9034 19.1280 -4.3468 -0.1108

JOB |

Energies

Energy Value Units
SCF Done: -1075.57110578 Eh
Zero-point correction 0.448300 Eh
Thermal correction to Energy 0.474133 Eh
Thermal correction to Enthalpy 0.475077 Eh
Thermal correction to Gibbs Free Energy 0.387611 Eh
Sum of electronic and zero-point Energies -1075.122806 Eh
Sum of electronic and thermal Energies -1075.096973 Eh
Sum of electronic and thermal Enthalpies -1075.096029 Eh
Sum of electronic and thermal Free Energies -1075.183495 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1786 -1.6949 -3.6084 5.7753

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2137 -130.3289 -156.9679 19.9577 3.9693 -1.1782

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