GENERAL INFO

Title: 000202114
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 31 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: -1059.73080076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7011 -1.0607 -1.8111 3.4207

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.7437 -145.5009 -143.3827 5.3570 -5.7545 5.2110

JOB |

Energies

Energy Value Units
SCF Done: -1059.73075359 Eh
Zero-point correction 0.473965 Eh
Thermal correction to Energy 0.499405 Eh
Thermal correction to Enthalpy 0.500349 Eh
Thermal correction to Gibbs Free Energy 0.414789 Eh
Sum of electronic and zero-point Energies -1059.256789 Eh
Sum of electronic and thermal Energies -1059.231349 Eh
Sum of electronic and thermal Enthalpies -1059.230404 Eh
Sum of electronic and thermal Free Energies -1059.315965 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6260 1.1990 -1.8353 3.4208

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.1106 -145.1149 -143.2709 5.2753 6.1525 -4.8546

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