GENERAL INFO

Title: 000211942
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24N2O
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: -959.938772859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6429 -2.8118 -0.3846 3.2792

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.8032 -139.5346 -134.4830 12.8982 0.6754 3.0644

JOB |

Energies

Energy Value Units
SCF Done: -959.938729747 Eh
Zero-point correction 0.394536 Eh
Thermal correction to Energy 0.415737 Eh
Thermal correction to Enthalpy 0.416681 Eh
Thermal correction to Gibbs Free Energy 0.340890 Eh
Sum of electronic and zero-point Energies -959.544194 Eh
Sum of electronic and thermal Energies -959.522993 Eh
Sum of electronic and thermal Enthalpies -959.522048 Eh
Sum of electronic and thermal Free Energies -959.597840 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6511 -2.7131 -0.8180 3.2796

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.6074 -136.0467 -137.7741 -12.1243 -4.7666 -3.9379

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