GENERAL INFO

Title: 000015174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 N 2 O 1
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: -961.176858730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2118 -1.0332 2.5446 3.5263

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3351 -139.1744 -134.1144 -0.1995 1.3075 7.7091

JOB |

Energies

Energy Value Units
SCF Done: -961.176817922 Eh
Zero-point correction 0.418981 Eh
Thermal correction to Energy 0.439492 Eh
Thermal correction to Enthalpy 0.440436 Eh
Thermal correction to Gibbs Free Energy 0.369817 Eh
Sum of electronic and zero-point Energies -960.757836 Eh
Sum of electronic and thermal Energies -960.737326 Eh
Sum of electronic and thermal Enthalpies -960.736382 Eh
Sum of electronic and thermal Free Energies -960.807000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0722 -1.2593 2.5594 3.5257

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5592 -139.9140 -133.2725 0.8553 0.3443 7.1215

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