GENERAL INFO

Title: 000010653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7470
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: -1169.29301505 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2665 -0.4067 0.6003 0.7725

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6952 -141.6146 -154.5697 0.8587 -1.3320 -5.7096

JOB |

Energies

Energy Value Units
SCF Done: -1169.29301514 Eh
Zero-point correction 0.416247 Eh
Thermal correction to Energy 0.441720 Eh
Thermal correction to Enthalpy 0.442664 Eh
Thermal correction to Gibbs Free Energy 0.360797 Eh
Sum of electronic and zero-point Energies -1168.876768 Eh
Sum of electronic and thermal Energies -1168.851295 Eh
Sum of electronic and thermal Enthalpies -1168.850351 Eh
Sum of electronic and thermal Free Energies -1168.932218 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2661 0.3661 0.6260 0.7725

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6975 -142.4352 -153.7420 0.8211 1.3105 6.5536

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