GENERAL INFO

Title: 000009345
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6121
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 33 N 1 O 3
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: -1098.95938533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8110 1.5848 2.1568 2.7966

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.3746 -144.5895 -160.7032 -4.2514 -3.0662 -4.6403

JOB |

Energies

Energy Value Units
SCF Done: -1098.95941824 Eh
Zero-point correction 0.502858 Eh
Thermal correction to Energy 0.529202 Eh
Thermal correction to Enthalpy 0.530147 Eh
Thermal correction to Gibbs Free Energy 0.447723 Eh
Sum of electronic and zero-point Energies -1098.456561 Eh
Sum of electronic and thermal Energies -1098.430216 Eh
Sum of electronic and thermal Enthalpies -1098.429272 Eh
Sum of electronic and thermal Free Energies -1098.511695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7234 -1.5727 2.1964 2.7966

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.8625 -144.6970 -161.0131 -3.9126 2.6052 4.4726

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