GENERAL INFO

Title: 000200256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 3 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: -1090.33516909 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4773 -2.4796 -0.7674 2.6392

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.0233 -137.6346 -141.2399 8.1201 -0.9323 6.0874

JOB |

Energies

Energy Value Units
SCF Done: -1090.33511187 Eh
Zero-point correction 0.412878 Eh
Thermal correction to Energy 0.437636 Eh
Thermal correction to Enthalpy 0.438581 Eh
Thermal correction to Gibbs Free Energy 0.353208 Eh
Sum of electronic and zero-point Energies -1089.922234 Eh
Sum of electronic and thermal Energies -1089.897476 Eh
Sum of electronic and thermal Enthalpies -1089.896531 Eh
Sum of electronic and thermal Free Energies -1089.981904 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5216 -2.3993 0.9665 2.6387

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1774 -139.2682 -140.2647 -7.8805 -0.4996 -6.0775

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