GENERAL INFO

Title: 000004422
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4937
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 1 O 3
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: -1094.14698297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4345 2.1854 2.1166 3.8965

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.8287 -147.3942 -141.6166 4.2558 -2.0650 2.2477

JOB |

Energies

Energy Value Units
SCF Done: -1094.14698377 Eh
Zero-point correction 0.416011 Eh
Thermal correction to Energy 0.437445 Eh
Thermal correction to Enthalpy 0.438389 Eh
Thermal correction to Gibbs Free Energy 0.367706 Eh
Sum of electronic and zero-point Energies -1093.730973 Eh
Sum of electronic and thermal Energies -1093.709539 Eh
Sum of electronic and thermal Enthalpies -1093.708594 Eh
Sum of electronic and thermal Free Energies -1093.779277 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3993 2.3838 1.9356 3.8969

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.9704 -147.4245 -141.9523 4.4681 -2.2847 2.6650

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