GENERAL INFO

Title: 000067084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38932
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 1 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: -980.994964544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3858 2.2270 0.4716 4.0799

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.2281 -138.2016 -138.7907 2.0038 9.3057 -7.8808

JOB |

Energies

Energy Value Units
SCF Done: -980.994927360 Eh
Zero-point correction 0.405832 Eh
Thermal correction to Energy 0.427054 Eh
Thermal correction to Enthalpy 0.427998 Eh
Thermal correction to Gibbs Free Energy 0.356739 Eh
Sum of electronic and zero-point Energies -980.589096 Eh
Sum of electronic and thermal Energies -980.567874 Eh
Sum of electronic and thermal Enthalpies -980.566929 Eh
Sum of electronic and thermal Free Energies -980.638188 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3694 -2.2138 0.6253 4.0798

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.9753 -137.6246 -139.8695 1.6497 -9.6385 7.9810

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