GENERAL INFO

Title: 000055381
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 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: -943.911598923 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5356 -2.7593 -1.9736 4.2354

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.2248 -139.4431 -131.9998 2.2891 7.1463 -2.0375

JOB |

Energies

Energy Value Units
SCF Done: -943.911454878 Eh
Zero-point correction 0.405619 Eh
Thermal correction to Energy 0.426497 Eh
Thermal correction to Enthalpy 0.427441 Eh
Thermal correction to Gibbs Free Energy 0.352666 Eh
Sum of electronic and zero-point Energies -943.505836 Eh
Sum of electronic and thermal Energies -943.484958 Eh
Sum of electronic and thermal Enthalpies -943.484013 Eh
Sum of electronic and thermal Free Energies -943.558789 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6395 2.1736 -2.4990 4.2352

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6366 -138.0690 -133.6584 1.7664 -7.9624 2.8315

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