GENERAL INFO

Title: 000036999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 N 2 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: -959.971180242 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5732 1.4661 -2.1800 2.6889

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.3763 -128.1006 -143.9781 -2.8807 3.5069 3.7907

JOB |

Energies

Energy Value Units
SCF Done: -959.971171397 Eh
Zero-point correction 0.392805 Eh
Thermal correction to Energy 0.414135 Eh
Thermal correction to Enthalpy 0.415080 Eh
Thermal correction to Gibbs Free Energy 0.341328 Eh
Sum of electronic and zero-point Energies -959.578367 Eh
Sum of electronic and thermal Energies -959.557036 Eh
Sum of electronic and thermal Enthalpies -959.556092 Eh
Sum of electronic and thermal Free Energies -959.629844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3427 -0.6943 -2.2242 2.6892

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.4210 -129.9505 -144.8292 -1.1936 -0.6206 -3.7092

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