GENERAL INFO

Title: 000210863
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126801
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: -959.952096879 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1451 -4.0387 1.5008 4.3109

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.8735 -136.7563 -129.9268 11.0025 -8.9395 4.8692

JOB |

Energies

Energy Value Units
SCF Done: -959.952113308 Eh
Zero-point correction 0.394628 Eh
Thermal correction to Energy 0.416086 Eh
Thermal correction to Enthalpy 0.417030 Eh
Thermal correction to Gibbs Free Energy 0.341043 Eh
Sum of electronic and zero-point Energies -959.557486 Eh
Sum of electronic and thermal Energies -959.536028 Eh
Sum of electronic and thermal Enthalpies -959.535083 Eh
Sum of electronic and thermal Free Energies -959.611070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8291 3.6362 2.1626 4.3112

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4650 -132.0982 -130.8275 7.1053 10.4782 -3.7132

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