GENERAL INFO

Title: 000016131
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11031
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 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: -1095.37242723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1964 -0.8956 -0.1237 1.4995

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4070 -149.2901 -141.5455 4.8553 -3.4975 2.7197

JOB |

Energies

Energy Value Units
SCF Done: -1095.37230187 Eh
Zero-point correction 0.432526 Eh
Thermal correction to Energy 0.457930 Eh
Thermal correction to Enthalpy 0.458874 Eh
Thermal correction to Gibbs Free Energy 0.373686 Eh
Sum of electronic and zero-point Energies -1094.939775 Eh
Sum of electronic and thermal Energies -1094.914372 Eh
Sum of electronic and thermal Enthalpies -1094.913428 Eh
Sum of electronic and thermal Free Energies -1094.998616 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2438 0.8052 -0.2336 1.5000

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.4647 -150.1430 -141.0266 4.0113 2.6793 -2.0664

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