GENERAL INFO

Title: 000187770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 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: -1020.00766894 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4019 -0.5511 -0.6987 0.9764

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5664 -136.7084 -144.6705 4.7425 -1.3445 1.3428

JOB |

Energies

Energy Value Units
SCF Done: -1020.00766437 Eh
Zero-point correction 0.417050 Eh
Thermal correction to Energy 0.440253 Eh
Thermal correction to Enthalpy 0.441198 Eh
Thermal correction to Gibbs Free Energy 0.360946 Eh
Sum of electronic and zero-point Energies -1019.590614 Eh
Sum of electronic and thermal Energies -1019.567411 Eh
Sum of electronic and thermal Enthalpies -1019.566467 Eh
Sum of electronic and thermal Free Energies -1019.646718 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3995 -0.5542 -0.6976 0.9764

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.5601 -136.7173 -144.6459 4.7196 -1.3417 1.3185

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