GENERAL INFO

Title: 000192252
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114680
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 36 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -950.259828439 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.5490 1.5568 -4.1733 15.2156

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0928 -106.2359 -130.3997 -0.6857 -16.3322 -10.8410

JOB |

Energies

Energy Value Units
SCF Done: -950.259797214 Eh
Zero-point correction 0.527304 Eh
Thermal correction to Energy 0.554740 Eh
Thermal correction to Enthalpy 0.555684 Eh
Thermal correction to Gibbs Free Energy 0.464251 Eh
Sum of electronic and zero-point Energies -949.732493 Eh
Sum of electronic and thermal Energies -949.705057 Eh
Sum of electronic and thermal Enthalpies -949.704113 Eh
Sum of electronic and thermal Free Energies -949.795546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.5488 -1.0903 3.7961 16.0426

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0171 -105.2628 -132.0667 1.4529 16.3778 -8.6289

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