GENERAL INFO

Title: 000065607
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38447
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 N 1 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: -905.842999432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0285 0.0704 1.0879 1.0906

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8988 -125.7921 -127.2736 -7.0838 6.0766 1.0033

JOB |

Energies

Energy Value Units
SCF Done: -905.843073954 Eh
Zero-point correction 0.401604 Eh
Thermal correction to Energy 0.421254 Eh
Thermal correction to Enthalpy 0.422198 Eh
Thermal correction to Gibbs Free Energy 0.352724 Eh
Sum of electronic and zero-point Energies -905.441470 Eh
Sum of electronic and thermal Energies -905.421820 Eh
Sum of electronic and thermal Enthalpies -905.420876 Eh
Sum of electronic and thermal Free Energies -905.490350 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0419 -0.1696 -1.0762 1.0903

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0461 -126.5073 -127.3786 6.6643 -6.4704 1.1851

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