GENERAL INFO

Title: 000056210
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36673
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: -959.971157057 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1089 1.2131 -1.0876 4.4202

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5054 -124.0876 -147.3416 -3.1668 0.6849 -5.2446

JOB |

Energies

Energy Value Units
SCF Done: -959.971122928 Eh
Zero-point correction 0.397461 Eh
Thermal correction to Energy 0.417574 Eh
Thermal correction to Enthalpy 0.418519 Eh
Thermal correction to Gibbs Free Energy 0.347481 Eh
Sum of electronic and zero-point Energies -959.573662 Eh
Sum of electronic and thermal Energies -959.553549 Eh
Sum of electronic and thermal Enthalpies -959.552604 Eh
Sum of electronic and thermal Free Energies -959.623642 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9415 -1.4325 -1.3964 4.4201

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.0538 -125.8636 -145.2299 -2.2866 -0.6870 8.5068

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