GENERAL INFO

Title: 000162514
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101470
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 29 N 1 O 4
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: -1324.00250458 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1617 -1.0377 1.0059 1.4542

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.4173 -159.8937 -187.8637 -3.2666 -0.4893 10.2390

JOB |

Energies

Energy Value Units
SCF Done: -1324.00251920 Eh
Zero-point correction 0.483718 Eh
Thermal correction to Energy 0.513197 Eh
Thermal correction to Enthalpy 0.514141 Eh
Thermal correction to Gibbs Free Energy 0.419244 Eh
Sum of electronic and zero-point Energies -1323.518802 Eh
Sum of electronic and thermal Energies -1323.489322 Eh
Sum of electronic and thermal Enthalpies -1323.488378 Eh
Sum of electronic and thermal Free Energies -1323.583275 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1532 1.0194 -1.0253 1.4539

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.1681 -159.6692 -188.3186 3.0073 -0.2219 9.5028

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