GENERAL INFO

Title: 000146445
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78712
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 32 N 4 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: -1074.10111958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9069 1.5598 0.4022 4.2260

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.1671 -149.5942 -152.4732 -11.3347 -18.7554 -4.6487

JOB |

Energies

Energy Value Units
SCF Done: -1074.10079095 Eh
Zero-point correction 0.495554 Eh
Thermal correction to Energy 0.519801 Eh
Thermal correction to Enthalpy 0.520745 Eh
Thermal correction to Gibbs Free Energy 0.443251 Eh
Sum of electronic and zero-point Energies -1073.605237 Eh
Sum of electronic and thermal Energies -1073.580990 Eh
Sum of electronic and thermal Enthalpies -1073.580046 Eh
Sum of electronic and thermal Free Energies -1073.657540 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9084 1.4800 0.6335 4.2270

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.6260 -148.2683 -153.9246 -8.6256 -19.8026 -4.0857

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