GENERAL INFO

Title: 000080411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50857
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: -1036.29768559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4349 2.2312 -0.3805 2.3048

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3567 -131.3323 -133.2948 -6.9734 -3.3255 3.4042

JOB |

Energies

Energy Value Units
SCF Done: -1036.29755039 Eh
Zero-point correction 0.421593 Eh
Thermal correction to Energy 0.444380 Eh
Thermal correction to Enthalpy 0.445324 Eh
Thermal correction to Gibbs Free Energy 0.371264 Eh
Sum of electronic and zero-point Energies -1035.875957 Eh
Sum of electronic and thermal Energies -1035.853170 Eh
Sum of electronic and thermal Enthalpies -1035.852226 Eh
Sum of electronic and thermal Free Energies -1035.926286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6047 -2.1486 0.5778 2.3056

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8911 -131.9913 -133.5933 6.9349 3.0822 3.5502

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