GENERAL INFO

Title: 000274532
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26N2O2
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: -1074.37432990 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0051 -0.5141 -0.0039 0.5141

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.5156 -144.6284 -145.1863 0.2018 -19.3150 -0.3001

JOB |

Energies

Energy Value Units
SCF Done: -1074.37432906 Eh
Zero-point correction 0.424005 Eh
Thermal correction to Energy 0.448821 Eh
Thermal correction to Enthalpy 0.449765 Eh
Thermal correction to Gibbs Free Energy 0.367579 Eh
Sum of electronic and zero-point Energies -1073.950324 Eh
Sum of electronic and thermal Energies -1073.925508 Eh
Sum of electronic and thermal Enthalpies -1073.924564 Eh
Sum of electronic and thermal Free Energies -1074.006750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0142 0.5139 -0.0060 0.5141

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.1765 -144.7053 -143.5202 0.0623 19.8701 -0.0344

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