GENERAL INFO

Title: 000037656
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25368
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: -999.176000648 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5947 0.6139 -1.2048 1.4772

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9734 -146.3653 -134.0416 -10.2556 2.9408 -2.8550

JOB |

Energies

Energy Value Units
SCF Done: -999.175976016 Eh
Zero-point correction 0.424125 Eh
Thermal correction to Energy 0.444992 Eh
Thermal correction to Enthalpy 0.445937 Eh
Thermal correction to Gibbs Free Energy 0.372415 Eh
Sum of electronic and zero-point Energies -998.751851 Eh
Sum of electronic and thermal Energies -998.730984 Eh
Sum of electronic and thermal Enthalpies -998.730039 Eh
Sum of electronic and thermal Free Energies -998.803561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5814 -0.6508 1.1915 1.4769

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.6895 -145.3121 -134.2548 9.9440 -3.2739 -2.8886

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