GENERAL INFO

Title: 000092449
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59994
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 28 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: -1037.50052317 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6173 -2.7957 2.8727 6.1146

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.3602 -148.3706 -135.6014 9.7376 -14.4210 -4.1605

JOB |

Energies

Energy Value Units
SCF Done: -1037.50037592 Eh
Zero-point correction 0.439234 Eh
Thermal correction to Energy 0.464481 Eh
Thermal correction to Enthalpy 0.465425 Eh
Thermal correction to Gibbs Free Energy 0.380368 Eh
Sum of electronic and zero-point Energies -1037.061142 Eh
Sum of electronic and thermal Energies -1037.035895 Eh
Sum of electronic and thermal Enthalpies -1037.034951 Eh
Sum of electronic and thermal Free Energies -1037.120008 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6746 2.1215 -3.3234 6.1153

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.8713 -138.3866 -146.8701 12.4838 -13.1688 -5.8263

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