GENERAL INFO

Title: 000102640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81899
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: -1075.54566264 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9327 -2.9322 0.3060 3.5252

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0168 -152.7087 -146.7374 -6.6137 3.4224 -5.7904

JOB |

Energies

Energy Value Units
SCF Done: -1075.54565810 Eh
Zero-point correction 0.451129 Eh
Thermal correction to Energy 0.474811 Eh
Thermal correction to Enthalpy 0.475755 Eh
Thermal correction to Gibbs Free Energy 0.398279 Eh
Sum of electronic and zero-point Energies -1075.094529 Eh
Sum of electronic and thermal Energies -1075.070847 Eh
Sum of electronic and thermal Enthalpies -1075.069903 Eh
Sum of electronic and thermal Free Energies -1075.147379 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8075 -3.0009 -0.3960 3.5255

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.8711 -152.2514 -146.3765 6.8751 3.7391 5.6674

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