GENERAL INFO

Title: 000180318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109595
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 35 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: -949.892850833 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4257 1.9189 -1.7207 2.9455

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.3054 -139.7721 -145.1759 2.4861 -6.8113 0.4323

JOB |

Energies

Energy Value Units
SCF Done: -949.892813970 Eh
Zero-point correction 0.516069 Eh
Thermal correction to Energy 0.541077 Eh
Thermal correction to Enthalpy 0.542021 Eh
Thermal correction to Gibbs Free Energy 0.458772 Eh
Sum of electronic and zero-point Energies -949.376745 Eh
Sum of electronic and thermal Energies -949.351737 Eh
Sum of electronic and thermal Enthalpies -949.350793 Eh
Sum of electronic and thermal Free Energies -949.434042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4259 1.9980 -1.6281 2.9455

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2580 -139.8272 -145.0343 3.4477 -7.1831 0.6585

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