GENERAL INFO

Title: 000010145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 1 O 4
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: -1169.29921379 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1368 0.2976 0.6615 0.7382

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9279 -135.7002 -154.2335 -5.5744 -3.9656 5.2431

JOB |

Energies

Energy Value Units
SCF Done: -1169.29921356 Eh
Zero-point correction 0.416197 Eh
Thermal correction to Energy 0.441886 Eh
Thermal correction to Enthalpy 0.442830 Eh
Thermal correction to Gibbs Free Energy 0.361321 Eh
Sum of electronic and zero-point Energies -1168.883016 Eh
Sum of electronic and thermal Energies -1168.857328 Eh
Sum of electronic and thermal Enthalpies -1168.856383 Eh
Sum of electronic and thermal Free Energies -1168.937892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1398 -0.2989 -0.6605 0.7384

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.8027 -135.9780 -154.0955 5.5985 4.2912 5.2804

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