GENERAL INFO

Title: 000029994
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 N 2 O 2
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: -1039.91025383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5062 0.7459 1.4951 1.7458

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.0297 -139.0673 -151.7402 0.5613 -4.2987 3.5529

JOB |

Energies

Energy Value Units
SCF Done: -1039.91018350 Eh
Zero-point correction 0.485469 Eh
Thermal correction to Energy 0.511271 Eh
Thermal correction to Enthalpy 0.512216 Eh
Thermal correction to Gibbs Free Energy 0.427003 Eh
Sum of electronic and zero-point Energies -1039.424715 Eh
Sum of electronic and thermal Energies -1039.398912 Eh
Sum of electronic and thermal Enthalpies -1039.397968 Eh
Sum of electronic and thermal Free Energies -1039.483181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6044 0.8250 -1.4143 1.7454

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4970 -138.6348 -151.9620 0.6221 -4.9521 -2.7460

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