GENERAL INFO

Title: 000065665
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38371
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 3 O 3
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: -1165.50260416 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6555 7.3500 -1.9734 7.7883

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.9294 -142.4928 -149.1382 -6.3565 4.3066 -6.9635

JOB |

Energies

Energy Value Units
SCF Done: -1165.50257034 Eh
Zero-point correction 0.417475 Eh
Thermal correction to Energy 0.442869 Eh
Thermal correction to Enthalpy 0.443813 Eh
Thermal correction to Gibbs Free Energy 0.359845 Eh
Sum of electronic and zero-point Energies -1165.085095 Eh
Sum of electronic and thermal Energies -1165.059701 Eh
Sum of electronic and thermal Enthalpies -1165.058757 Eh
Sum of electronic and thermal Free Energies -1165.142725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3530 7.1083 2.1421 7.7880

Quadrupole moment

XX YY ZZ XY XZ YZ
-158.0311 -144.3682 -148.3023 6.2121 2.9248 7.1524

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