GENERAL INFO

Title: 000169972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102654
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 29 N 1 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: -1096.60721070 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7703 -1.0334 -1.4806 4.1803

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3684 -145.7886 -152.2421 -1.7035 -0.8109 3.3237

JOB |

Energies

Energy Value Units
SCF Done: -1096.60706362 Eh
Zero-point correction 0.461019 Eh
Thermal correction to Energy 0.482978 Eh
Thermal correction to Enthalpy 0.483923 Eh
Thermal correction to Gibbs Free Energy 0.409433 Eh
Sum of electronic and zero-point Energies -1096.146044 Eh
Sum of electronic and thermal Energies -1096.124085 Eh
Sum of electronic and thermal Enthalpies -1096.123141 Eh
Sum of electronic and thermal Free Energies -1096.197630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8454 -0.9328 -1.3485 4.1804

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3231 -145.0772 -152.5635 -1.8756 -0.9740 3.1241

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