GENERAL INFO

Title: 000277409
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H34N2O2
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: -1041.02751269 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4535 -150.0992 -143.0508 -1.2669 0.0340 4.0780

JOB |

Energies

Energy Value Units
SCF Done: -1041.02734244 Eh
Zero-point correction 0.517475 Eh
Thermal correction to Energy 0.538900 Eh
Thermal correction to Enthalpy 0.539844 Eh
Thermal correction to Gibbs Free Energy 0.465061 Eh
Sum of electronic and zero-point Energies -1040.509867 Eh
Sum of electronic and thermal Energies -1040.488443 Eh
Sum of electronic and thermal Enthalpies -1040.487499 Eh
Sum of electronic and thermal Free Energies -1040.562282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.0000 0.0000

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4498 -144.7126 -148.4506 -0.2315 -1.1848 -5.0582

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