GENERAL INFO

Title: 000044727
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28609
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: -959.958523820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9429 1.9469 2.4837 4.3151

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.9668 -129.1658 -134.8785 1.4570 -5.1015 2.1882

JOB |

Energies

Energy Value Units
SCF Done: -959.958480036 Eh
Zero-point correction 0.394348 Eh
Thermal correction to Energy 0.416200 Eh
Thermal correction to Enthalpy 0.417144 Eh
Thermal correction to Gibbs Free Energy 0.343446 Eh
Sum of electronic and zero-point Energies -959.564132 Eh
Sum of electronic and thermal Energies -959.542280 Eh
Sum of electronic and thermal Enthalpies -959.541336 Eh
Sum of electronic and thermal Free Energies -959.615034 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7228 2.1469 2.5678 4.3147

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.5886 -129.4950 -135.1842 1.6507 -4.9204 1.4883

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