GENERAL INFO

Title: 000145935
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 1 O 2
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: -1019.09032437 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2410 -1.1668 1.4464 3.7360

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9070 -127.3233 -145.3723 -3.3666 -0.6949 -1.3085

JOB |

Energies

Energy Value Units
SCF Done: -1019.09027816 Eh
Zero-point correction 0.408733 Eh
Thermal correction to Energy 0.430942 Eh
Thermal correction to Enthalpy 0.431886 Eh
Thermal correction to Gibbs Free Energy 0.357902 Eh
Sum of electronic and zero-point Energies -1018.681546 Eh
Sum of electronic and thermal Energies -1018.659336 Eh
Sum of electronic and thermal Enthalpies -1018.658392 Eh
Sum of electronic and thermal Free Energies -1018.732376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1164 1.3213 -1.5802 3.7356

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.9257 -127.7540 -145.3472 4.9195 0.0804 -1.3545

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