GENERAL INFO

Title: 000242045
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146432
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: -1035.12629444 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0038 0.0000 -0.0006 0.0039

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0639 -124.0409 -140.5763 -3.6665 -1.6755 12.8511

JOB |

Energies

Energy Value Units
SCF Done: -1035.12625421 Eh
Zero-point correction 0.396610 Eh
Thermal correction to Energy 0.421136 Eh
Thermal correction to Enthalpy 0.422080 Eh
Thermal correction to Gibbs Free Energy 0.339657 Eh
Sum of electronic and zero-point Energies -1034.729644 Eh
Sum of electronic and thermal Energies -1034.705119 Eh
Sum of electronic and thermal Enthalpies -1034.704174 Eh
Sum of electronic and thermal Free Energies -1034.786597 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0038 0.0003 0.0008 0.0039

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6589 -124.0692 -139.9563 2.2560 0.8926 13.3963

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