GENERAL INFO

Title: 000027583
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18653
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: -1473.02267752 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4064 -1.8227 -3.8313 4.4698

Quadrupole moment

XX YY ZZ XY XZ YZ
-152.4364 -209.8874 -185.7608 8.1554 -2.6656 -1.4717

JOB |

Energies

Energy Value Units
SCF Done: -1473.02264497 Eh
Zero-point correction 0.471824 Eh
Thermal correction to Energy 0.500337 Eh
Thermal correction to Enthalpy 0.501281 Eh
Thermal correction to Gibbs Free Energy 0.409416 Eh
Sum of electronic and zero-point Energies -1472.550821 Eh
Sum of electronic and thermal Energies -1472.522308 Eh
Sum of electronic and thermal Enthalpies -1472.521364 Eh
Sum of electronic and thermal Free Energies -1472.613229 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5298 2.4553 3.6976 4.4701

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5237 -209.3734 -184.9323 9.6031 4.2328 2.0749

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