GENERAL INFO

Title: 000002143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/508
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 N 2 O 1
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: -999.201770533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7375 1.3357 -0.4316 2.2336

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5240 -141.5881 -134.7050 -0.4694 -2.5628 -2.4483

JOB |

Energies

Energy Value Units
SCF Done: -999.201695433 Eh
Zero-point correction 0.425000 Eh
Thermal correction to Energy 0.446501 Eh
Thermal correction to Enthalpy 0.447445 Eh
Thermal correction to Gibbs Free Energy 0.371272 Eh
Sum of electronic and zero-point Energies -998.776696 Eh
Sum of electronic and thermal Energies -998.755195 Eh
Sum of electronic and thermal Enthalpies -998.754250 Eh
Sum of electronic and thermal Free Energies -998.830423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8166 1.0295 0.7950 2.2343

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.9874 -142.4084 -133.8521 0.5061 -2.3753 0.3032

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