GENERAL INFO

Title: 000248005
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150882
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: -1035.09567689 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5061 0.1729 -2.0964 3.2719

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2828 -142.1833 -138.1101 -3.2786 0.7275 -3.5401

JOB |

Energies

Energy Value Units
SCF Done: -1035.09564239 Eh
Zero-point correction 0.393424 Eh
Thermal correction to Energy 0.417543 Eh
Thermal correction to Enthalpy 0.418487 Eh
Thermal correction to Gibbs Free Energy 0.336825 Eh
Sum of electronic and zero-point Energies -1034.702218 Eh
Sum of electronic and thermal Energies -1034.678099 Eh
Sum of electronic and thermal Enthalpies -1034.677155 Eh
Sum of electronic and thermal Free Energies -1034.758817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3536 -0.6738 -2.1715 3.2724

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.0641 -139.9623 -139.1289 -3.6779 1.8074 4.1667

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