GENERAL INFO

Title: 000235498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/137288
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H31NO2
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: -984.616305251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7641 -1.5375 -0.6745 3.2340

Quadrupole moment

XX YY ZZ XY XZ YZ
-186.5801 -134.5091 -136.4136 2.5151 4.0673 -0.4569

JOB |

Energies

Energy Value Units
SCF Done: -984.616303126 Eh
Zero-point correction 0.473791 Eh
Thermal correction to Energy 0.496009 Eh
Thermal correction to Enthalpy 0.496954 Eh
Thermal correction to Gibbs Free Energy 0.425369 Eh
Sum of electronic and zero-point Energies -984.142512 Eh
Sum of electronic and thermal Energies -984.120294 Eh
Sum of electronic and thermal Enthalpies -984.119350 Eh
Sum of electronic and thermal Free Energies -984.190934 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7575 1.5404 0.6949 3.2341

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.0333 -134.4670 -136.4104 -2.2696 -3.7872 -0.4454

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