GENERAL INFO

Title: 000055228
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37253
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 26 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: -1036.29787857 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0700 -1.3294 1.9098 2.5611

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.6630 -137.6368 -129.4139 2.8963 -12.3091 3.8057

JOB |

Energies

Energy Value Units
SCF Done: -1036.29783501 Eh
Zero-point correction 0.416305 Eh
Thermal correction to Energy 0.441487 Eh
Thermal correction to Enthalpy 0.442431 Eh
Thermal correction to Gibbs Free Energy 0.359708 Eh
Sum of electronic and zero-point Energies -1035.881530 Eh
Sum of electronic and thermal Energies -1035.856348 Eh
Sum of electronic and thermal Enthalpies -1035.855404 Eh
Sum of electronic and thermal Free Energies -1035.938127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3454 -2.0529 0.7329 2.5616

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.7122 -134.3738 -135.3093 -12.3097 -1.2966 6.1391

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