GENERAL INFO

Title: 000153077
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98410
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 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: -1226.85520149 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3276 -2.1452 -1.5006 4.2340

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.7370 -169.5082 -168.5350 12.7371 -0.7203 -6.8476

JOB |

Energies

Energy Value Units
SCF Done: -1226.85520782 Eh
Zero-point correction 0.462662 Eh
Thermal correction to Energy 0.488678 Eh
Thermal correction to Enthalpy 0.489622 Eh
Thermal correction to Gibbs Free Energy 0.405632 Eh
Sum of electronic and zero-point Energies -1226.392546 Eh
Sum of electronic and thermal Energies -1226.366530 Eh
Sum of electronic and thermal Enthalpies -1226.365586 Eh
Sum of electronic and thermal Free Energies -1226.449576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3345 -2.5220 0.6664 4.2336

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2566 -175.4556 -161.1555 6.6490 -12.1094 2.7551

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