GENERAL INFO

Title: 000193880
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115739
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 27 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: -1322.75938203 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.8498 -1.8855 -3.0592 7.7352

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.0011 -167.0552 -167.8494 -17.5516 -2.9274 11.8330

JOB |

Energies

Energy Value Units
SCF Done: -1322.75933208 Eh
Zero-point correction 0.459664 Eh
Thermal correction to Energy 0.489148 Eh
Thermal correction to Enthalpy 0.490092 Eh
Thermal correction to Gibbs Free Energy 0.399160 Eh
Sum of electronic and zero-point Energies -1322.299668 Eh
Sum of electronic and thermal Energies -1322.270185 Eh
Sum of electronic and thermal Enthalpies -1322.269240 Eh
Sum of electronic and thermal Free Energies -1322.360172 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0637 -1.7509 -2.6211 7.7351

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.5037 -167.5377 -169.8295 -17.6081 -1.9536 10.4675

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