GENERAL INFO

Title: 000134648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 27 N 3 O 5
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: -1507.37473682 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7090 -4.1581 5.0723 10.9026

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.0551 -197.1201 -193.1724 18.9249 -13.1040 2.7140

JOB |

Energies

Energy Value Units
SCF Done: -1507.37476648 Eh
Zero-point correction 0.476123 Eh
Thermal correction to Energy 0.507598 Eh
Thermal correction to Enthalpy 0.508542 Eh
Thermal correction to Gibbs Free Energy 0.411919 Eh
Sum of electronic and zero-point Energies -1506.898643 Eh
Sum of electronic and thermal Energies -1506.867168 Eh
Sum of electronic and thermal Enthalpies -1506.866224 Eh
Sum of electronic and thermal Free Energies -1506.962847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.9344 4.8577 3.9259 10.9011

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.3484 -198.1659 -191.9065 20.9756 9.3099 -1.4524

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