GENERAL INFO

Title: 000045448
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 N 1 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: -942.748163433 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3374 0.9426 -0.1338 1.0100

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9217 -128.2159 -134.1623 4.4616 2.4176 5.6563

JOB |

Energies

Energy Value Units
SCF Done: -942.747947429 Eh
Zero-point correction 0.386461 Eh
Thermal correction to Energy 0.405192 Eh
Thermal correction to Enthalpy 0.406136 Eh
Thermal correction to Gibbs Free Energy 0.338714 Eh
Sum of electronic and zero-point Energies -942.361487 Eh
Sum of electronic and thermal Energies -942.342755 Eh
Sum of electronic and thermal Enthalpies -942.341811 Eh
Sum of electronic and thermal Free Energies -942.409233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2852 -0.9692 0.0168 1.0104

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4833 -129.6975 -133.9869 -4.8595 -2.6301 5.2753

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