GENERAL INFO

Title: 000040263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25928
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 27 N 1 O 6
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: -1472.96837588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7220 0.3205 -1.6035 2.3748

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.1158 -172.1347 -187.0153 -8.7212 23.0844 2.7694

JOB |

Energies

Energy Value Units
SCF Done: -1472.96828246 Eh
Zero-point correction 0.467851 Eh
Thermal correction to Energy 0.498452 Eh
Thermal correction to Enthalpy 0.499396 Eh
Thermal correction to Gibbs Free Energy 0.403744 Eh
Sum of electronic and zero-point Energies -1472.500431 Eh
Sum of electronic and thermal Energies -1472.469831 Eh
Sum of electronic and thermal Enthalpies -1472.468887 Eh
Sum of electronic and thermal Free Energies -1472.564538 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3460 -0.0007 1.9570 2.3752

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.9398 -170.8503 -195.3881 6.7674 -14.2396 0.2718

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