GENERAL INFO

Title: 000295046
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185806
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H36N2O
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: -1005.23233242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2424 1.0807 -3.8414 4.5774

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7596 -147.1625 -144.7426 14.6318 -9.3994 3.0698

JOB |

Energies

Energy Value Units
SCF Done: -1005.23232631 Eh
Zero-point correction 0.530445 Eh
Thermal correction to Energy 0.558791 Eh
Thermal correction to Enthalpy 0.559735 Eh
Thermal correction to Gibbs Free Energy 0.465677 Eh
Sum of electronic and zero-point Energies -1004.701881 Eh
Sum of electronic and thermal Energies -1004.673536 Eh
Sum of electronic and thermal Enthalpies -1004.672591 Eh
Sum of electronic and thermal Free Energies -1004.766650 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2416 -1.0084 3.8614 4.5774

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1667 -146.8682 -144.9944 -14.6578 10.7891 3.0517

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