GENERAL INFO

Title: 000221377
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H27N3O5
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: -1431.03876231 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1581 2.1236 4.6663 8.0129

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.4132 -193.5556 -192.6388 21.3435 13.3949 11.6137

JOB |

Energies

Energy Value Units
SCF Done: -1431.03867338 Eh
Zero-point correction 0.468265 Eh
Thermal correction to Energy 0.496122 Eh
Thermal correction to Enthalpy 0.497066 Eh
Thermal correction to Gibbs Free Energy 0.406903 Eh
Sum of electronic and zero-point Energies -1430.570409 Eh
Sum of electronic and thermal Energies -1430.542551 Eh
Sum of electronic and thermal Enthalpies -1430.541607 Eh
Sum of electronic and thermal Free Energies -1430.631770 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1360 1.3839 -4.9640 8.0130

Quadrupole moment

XX YY ZZ XY XZ YZ
-173.9692 -203.3996 -186.1757 -13.4997 20.6678 -7.2691

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