GENERAL INFO

Title: 000222186
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130199
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: -984.550847003 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0869 1.4662 0.5010 1.5519

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6129 -136.6372 -142.5871 4.3503 -2.5378 1.4757

JOB |

Energies

Energy Value Units
SCF Done: -984.550829363 Eh
Zero-point correction 0.471692 Eh
Thermal correction to Energy 0.494443 Eh
Thermal correction to Enthalpy 0.495387 Eh
Thermal correction to Gibbs Free Energy 0.416239 Eh
Sum of electronic and zero-point Energies -984.079138 Eh
Sum of electronic and thermal Energies -984.056387 Eh
Sum of electronic and thermal Enthalpies -984.055443 Eh
Sum of electronic and thermal Free Energies -984.134590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2676 1.5069 -0.2543 1.5515

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.7588 -137.0408 -143.0143 -3.0262 -3.0792 -0.7195

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