GENERAL INFO

Title: 000272060
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171574
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: -1035.16571048 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0089 0.5712 -0.0102 0.5714

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.9318 -118.1370 -144.1920 0.5161 -17.3579 0.1797

JOB |

Energies

Energy Value Units
SCF Done: -1035.16570381 Eh
Zero-point correction 0.397838 Eh
Thermal correction to Energy 0.422067 Eh
Thermal correction to Enthalpy 0.423011 Eh
Thermal correction to Gibbs Free Energy 0.339331 Eh
Sum of electronic and zero-point Energies -1034.767866 Eh
Sum of electronic and thermal Energies -1034.743637 Eh
Sum of electronic and thermal Enthalpies -1034.742693 Eh
Sum of electronic and thermal Free Energies -1034.826373 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0030 0.5713 -0.0101 0.5714

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3553 -118.3526 -143.7729 -0.1005 -16.9414 0.0098

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