GENERAL INFO

Title: 000217723
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132300
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: -1035.12259980 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0551 -2.3504 -4.5674 6.5444

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.8938 -145.1142 -151.7691 -3.6615 0.3597 -7.6152

JOB |

Energies

Energy Value Units
SCF Done: -1035.12251976 Eh
Zero-point correction 0.399167 Eh
Thermal correction to Energy 0.420387 Eh
Thermal correction to Enthalpy 0.421332 Eh
Thermal correction to Gibbs Free Energy 0.347200 Eh
Sum of electronic and zero-point Energies -1034.723353 Eh
Sum of electronic and thermal Energies -1034.702132 Eh
Sum of electronic and thermal Enthalpies -1034.701188 Eh
Sum of electronic and thermal Free Energies -1034.775320 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6884 -5.3578 -0.7238 6.5448

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0092 -151.4967 -142.0245 3.2245 1.8227 -5.0306

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