GENERAL INFO

Title: 000054415
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34813
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 27 N 1 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: -1397.85567567 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9378 3.6313 -1.1221 3.9147

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0846 -183.1553 -173.4471 6.8539 1.3818 4.5708

JOB |

Energies

Energy Value Units
SCF Done: -1397.85556676 Eh
Zero-point correction 0.464414 Eh
Thermal correction to Energy 0.494610 Eh
Thermal correction to Enthalpy 0.495554 Eh
Thermal correction to Gibbs Free Energy 0.399918 Eh
Sum of electronic and zero-point Energies -1397.391153 Eh
Sum of electronic and thermal Energies -1397.360957 Eh
Sum of electronic and thermal Enthalpies -1397.360013 Eh
Sum of electronic and thermal Free Energies -1397.455649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3180 3.7794 0.9739 3.9157

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3007 -185.0856 -173.3531 2.5897 2.0719 -3.4356

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