GENERAL INFO

Title: 000171084
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 31 N 1 O 1
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: -909.449323650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0344 2.2604 0.7077 3.1224

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.0396 -136.4651 -133.5383 -15.8828 11.8699 -0.7454

JOB |

Energies

Energy Value Units
SCF Done: -909.449325641 Eh
Zero-point correction 0.470282 Eh
Thermal correction to Energy 0.491345 Eh
Thermal correction to Enthalpy 0.492289 Eh
Thermal correction to Gibbs Free Energy 0.422899 Eh
Sum of electronic and zero-point Energies -908.979043 Eh
Sum of electronic and thermal Energies -908.957981 Eh
Sum of electronic and thermal Enthalpies -908.957037 Eh
Sum of electronic and thermal Free Energies -909.026426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0022 2.2847 0.7220 3.1225

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.2414 -136.8939 -133.4175 -16.7870 11.4316 -0.7362

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