GENERAL INFO

Title: 000049614
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33328
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: -949.881830778 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3687 -0.4010 -3.1969 3.5006

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.1117 -140.1608 -145.4340 0.5600 7.2408 0.7488

JOB |

Energies

Energy Value Units
SCF Done: -949.881848070 Eh
Zero-point correction 0.517895 Eh
Thermal correction to Energy 0.542342 Eh
Thermal correction to Enthalpy 0.543286 Eh
Thermal correction to Gibbs Free Energy 0.465750 Eh
Sum of electronic and zero-point Energies -949.363953 Eh
Sum of electronic and thermal Energies -949.339506 Eh
Sum of electronic and thermal Enthalpies -949.338562 Eh
Sum of electronic and thermal Free Energies -949.416098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2977 -0.0600 3.2508 3.5008

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6139 -140.6858 -144.7365 0.0190 6.7776 -2.4157

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