GENERAL INFO

Title: 000203038
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 29 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: -1055.65545145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.2674 1.8543 -0.3181 5.5933

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.0241 -142.2081 -148.3630 1.6103 14.6249 -6.3123

JOB |

Energies

Energy Value Units
SCF Done: -1055.65529968 Eh
Zero-point correction 0.459225 Eh
Thermal correction to Energy 0.483319 Eh
Thermal correction to Enthalpy 0.484263 Eh
Thermal correction to Gibbs Free Energy 0.403226 Eh
Sum of electronic and zero-point Energies -1055.196075 Eh
Sum of electronic and thermal Energies -1055.171981 Eh
Sum of electronic and thermal Enthalpies -1055.171037 Eh
Sum of electronic and thermal Free Energies -1055.252073 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.3838 -0.7871 1.2985 5.5938

Quadrupole moment

XX YY ZZ XY XZ YZ
-194.6765 -144.5333 -143.3859 3.9548 -8.5473 -4.6772

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