GENERAL INFO

Title: 000043633
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29164
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 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: -1395.72422068 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7751 -2.7728 1.7963 3.3935

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.5560 -147.9795 -187.8590 -15.0072 7.6900 11.9309

JOB |

Energies

Energy Value Units
SCF Done: -1395.72421397 Eh
Zero-point correction 0.435139 Eh
Thermal correction to Energy 0.463239 Eh
Thermal correction to Enthalpy 0.464183 Eh
Thermal correction to Gibbs Free Energy 0.374371 Eh
Sum of electronic and zero-point Energies -1395.289075 Eh
Sum of electronic and thermal Energies -1395.260975 Eh
Sum of electronic and thermal Enthalpies -1395.260031 Eh
Sum of electronic and thermal Free Energies -1395.349843 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4110 2.4011 2.3625 3.3934

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.7325 -148.1229 -191.6684 -11.8241 -8.5981 -4.2451

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