GENERAL INFO

Title: 000211454
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126248
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24N2O2
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: -1035.09710503 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2439 -4.6971 2.4967 5.4629

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.2737 -139.1879 -136.6549 6.3243 -12.9808 7.1044

JOB |

Energies

Energy Value Units
SCF Done: -1035.09709896 Eh
Zero-point correction 0.398305 Eh
Thermal correction to Energy 0.420719 Eh
Thermal correction to Enthalpy 0.421663 Eh
Thermal correction to Gibbs Free Energy 0.345511 Eh
Sum of electronic and zero-point Energies -1034.698794 Eh
Sum of electronic and thermal Energies -1034.676380 Eh
Sum of electronic and thermal Enthalpies -1034.675436 Eh
Sum of electronic and thermal Free Energies -1034.751588 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7741 4.3288 -2.8207 5.4628

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.3857 -136.8203 -138.6094 -3.6662 14.3077 5.4955

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