GENERAL INFO

Title: 000005874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 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: -1302.88659954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7327 -2.6307 0.1324 5.4163

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.0619 -173.8025 -171.6615 0.2834 -6.9549 0.5811

JOB |

Energies

Energy Value Units
SCF Done: -1302.88652307 Eh
Zero-point correction 0.474863 Eh
Thermal correction to Energy 0.502512 Eh
Thermal correction to Enthalpy 0.503456 Eh
Thermal correction to Gibbs Free Energy 0.411631 Eh
Sum of electronic and zero-point Energies -1302.411660 Eh
Sum of electronic and thermal Energies -1302.384011 Eh
Sum of electronic and thermal Enthalpies -1302.383067 Eh
Sum of electronic and thermal Free Energies -1302.474892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8821 -2.2491 0.6636 5.4161

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.8883 -173.4450 -171.7944 -1.8265 -7.0946 1.3322

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