GENERAL INFO

Title: 000205602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/124647
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H24N2O2
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: -1073.14754399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6234 -3.4326 0.1153 4.3218

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.3664 -145.8294 -135.6045 1.7922 -3.5748 -1.6588

JOB |

Energies

Energy Value Units
SCF Done: -1073.14744522 Eh
Zero-point correction 0.406407 Eh
Thermal correction to Energy 0.427371 Eh
Thermal correction to Enthalpy 0.428315 Eh
Thermal correction to Gibbs Free Energy 0.355567 Eh
Sum of electronic and zero-point Energies -1072.741038 Eh
Sum of electronic and thermal Energies -1072.720074 Eh
Sum of electronic and thermal Enthalpies -1072.719130 Eh
Sum of electronic and thermal Free Energies -1072.791879 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5755 3.4438 0.4267 4.3215

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.6635 -145.8243 -135.2857 1.9770 3.2266 0.9065

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