GENERAL INFO

Title: 000079170
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/51742
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 31 N 1 O 2
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: -984.590660838 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1506 1.8040 -0.0169 3.6305

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5201 -145.2911 -143.6382 -10.8097 -2.1488 -2.0837

JOB |

Energies

Energy Value Units
SCF Done: -984.590505406 Eh
Zero-point correction 0.470249 Eh
Thermal correction to Energy 0.493385 Eh
Thermal correction to Enthalpy 0.494329 Eh
Thermal correction to Gibbs Free Energy 0.415122 Eh
Sum of electronic and zero-point Energies -984.120256 Eh
Sum of electronic and thermal Energies -984.097120 Eh
Sum of electronic and thermal Enthalpies -984.096176 Eh
Sum of electronic and thermal Free Energies -984.175384 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1660 -1.7226 -0.4339 3.6304

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.0409 -146.4185 -142.8117 -11.5260 -1.6031 1.2703

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