GENERAL INFO

Title: 000037704
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25347
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 29 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: -984.349215830 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1405 0.6053 1.2449 1.7936

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1342 -138.3253 -149.8626 4.5350 1.1952 -2.7389

JOB |

Energies

Energy Value Units
SCF Done: -984.349223622 Eh
Zero-point correction 0.457809 Eh
Thermal correction to Energy 0.480710 Eh
Thermal correction to Enthalpy 0.481655 Eh
Thermal correction to Gibbs Free Energy 0.401234 Eh
Sum of electronic and zero-point Energies -983.891414 Eh
Sum of electronic and thermal Energies -983.868513 Eh
Sum of electronic and thermal Enthalpies -983.867569 Eh
Sum of electronic and thermal Free Energies -983.947989 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1524 -0.6064 -1.2337 1.7938

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.4781 -137.4367 -150.1601 -4.8976 -0.9511 -2.1085

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