GENERAL INFO

Title: 000033933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21552
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 27 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: -1016.39113399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0832 -2.0009 1.6895 3.3463

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3268 -143.9691 -141.2496 5.4839 -5.2748 1.3414

JOB |

Energies

Energy Value Units
SCF Done: -1016.39099764 Eh
Zero-point correction 0.433933 Eh
Thermal correction to Energy 0.455927 Eh
Thermal correction to Enthalpy 0.456872 Eh
Thermal correction to Gibbs Free Energy 0.379307 Eh
Sum of electronic and zero-point Energies -1015.957064 Eh
Sum of electronic and thermal Energies -1015.935070 Eh
Sum of electronic and thermal Enthalpies -1015.934126 Eh
Sum of electronic and thermal Free Energies -1016.011691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7909 2.4010 -1.4914 3.3461

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0840 -140.7926 -141.9425 -10.5697 3.7734 1.0102

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