GENERAL INFO

Title: 000063223
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43895
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 3 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: -1015.19038533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9871 0.7446 -1.7975 2.7810

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6918 -137.3442 -147.0358 0.9744 -5.3160 6.0541

JOB |

Energies

Energy Value Units
SCF Done: -1015.19027572 Eh
Zero-point correction 0.409055 Eh
Thermal correction to Energy 0.431893 Eh
Thermal correction to Enthalpy 0.432837 Eh
Thermal correction to Gibbs Free Energy 0.352881 Eh
Sum of electronic and zero-point Energies -1014.781220 Eh
Sum of electronic and thermal Energies -1014.758383 Eh
Sum of electronic and thermal Enthalpies -1014.757439 Eh
Sum of electronic and thermal Free Energies -1014.837394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1294 0.6639 -1.6609 2.7809

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8895 -137.9710 -145.6369 2.9475 -6.6999 6.1470

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