GENERAL INFO

Title: 000260287
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159630
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H26N2O2
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: -1036.26683256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2878 -1.2503 -0.5889 1.4117

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2474 -150.7465 -133.4659 11.9512 -6.3201 -2.7922

JOB |

Energies

Energy Value Units
SCF Done: -1036.26673427 Eh
Zero-point correction 0.421246 Eh
Thermal correction to Energy 0.444373 Eh
Thermal correction to Enthalpy 0.445317 Eh
Thermal correction to Gibbs Free Energy 0.363125 Eh
Sum of electronic and zero-point Energies -1035.845488 Eh
Sum of electronic and thermal Energies -1035.822362 Eh
Sum of electronic and thermal Enthalpies -1035.821417 Eh
Sum of electronic and thermal Free Energies -1035.903610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3346 -1.2895 0.4666 1.4116

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.2873 -151.6967 -133.2039 -11.2203 -7.5928 0.6745

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