GENERAL INFO

Title: 000149659
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83002
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 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: -1017.86994107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1499 -4.2284 1.9144 4.7819

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.8288 -142.1864 -142.1880 20.3678 -14.1498 0.1436

JOB |

Energies

Energy Value Units
SCF Done: -1017.86992535 Eh
Zero-point correction 0.387768 Eh
Thermal correction to Energy 0.409941 Eh
Thermal correction to Enthalpy 0.410885 Eh
Thermal correction to Gibbs Free Energy 0.335020 Eh
Sum of electronic and zero-point Energies -1017.482157 Eh
Sum of electronic and thermal Energies -1017.459984 Eh
Sum of electronic and thermal Enthalpies -1017.459040 Eh
Sum of electronic and thermal Free Energies -1017.534905 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1023 4.3714 -1.5938 4.7817

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8111 -142.3979 -142.1241 -20.0806 12.1759 0.1732

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