GENERAL INFO

Title: 000193988
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115679
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 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: -997.991899459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6794 3.7807 0.1578 4.6366

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.1631 -143.0594 -140.1965 -8.4470 2.7507 -5.3746

JOB |

Energies

Energy Value Units
SCF Done: -997.991962751 Eh
Zero-point correction 0.401708 Eh
Thermal correction to Energy 0.423413 Eh
Thermal correction to Enthalpy 0.424357 Eh
Thermal correction to Gibbs Free Energy 0.346532 Eh
Sum of electronic and zero-point Energies -997.590255 Eh
Sum of electronic and thermal Energies -997.568550 Eh
Sum of electronic and thermal Enthalpies -997.567606 Eh
Sum of electronic and thermal Free Energies -997.645431 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1771 3.2259 -0.9994 4.6367

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.3693 -146.4561 -137.7205 -3.0954 4.4720 -2.2373

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