GENERAL INFO

Title: 000110657
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88931
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 26 N 2 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: -1149.45200016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9520 1.1007 -0.5522 4.1394

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.8540 -145.3560 -161.4098 1.3175 -8.8028 0.7355

JOB |

Energies

Energy Value Units
SCF Done: -1149.45197248 Eh
Zero-point correction 0.430892 Eh
Thermal correction to Energy 0.455150 Eh
Thermal correction to Enthalpy 0.456095 Eh
Thermal correction to Gibbs Free Energy 0.376913 Eh
Sum of electronic and zero-point Energies -1149.021080 Eh
Sum of electronic and thermal Energies -1148.996822 Eh
Sum of electronic and thermal Enthalpies -1148.995878 Eh
Sum of electronic and thermal Free Energies -1149.075059 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9211 1.2653 -0.3950 4.1391

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.3369 -145.2896 -161.7749 1.1946 -8.8456 0.9663

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