GENERAL INFO

Title: 000271189
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172244
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: -1036.23547652 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6106 -0.7108 1.9103 2.1278

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1303 -133.2449 -126.9552 0.8782 -5.4918 -7.1855

JOB |

Energies

Energy Value Units
SCF Done: -1036.23545657 Eh
Zero-point correction 0.420127 Eh
Thermal correction to Energy 0.443139 Eh
Thermal correction to Enthalpy 0.444083 Eh
Thermal correction to Gibbs Free Energy 0.364700 Eh
Sum of electronic and zero-point Energies -1035.815329 Eh
Sum of electronic and thermal Energies -1035.792317 Eh
Sum of electronic and thermal Enthalpies -1035.791373 Eh
Sum of electronic and thermal Free Energies -1035.870757 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6499 -1.4086 1.4567 2.1280

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9429 -126.9943 -133.5935 3.2576 -4.7703 -6.9574

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